
 2-(4-((1R,2R)-2-(((2-fluoro-4-(methylsulfonyl)benzyl)oxy)methyl)cyclopropyl)piperidin-1-yl)-5-(methoxymethyl)pyrimidine

 62 65  0  0  0  0  0  0  0  0999 V2000
    1.0237    0.4744    1.4460 C   0  0  0  0  0
    2.3184    0.5259    0.8614 O   0  0  0  0  0
    3.2306    1.2679    1.6685 C   0  0  0  0  0
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    6.6638    2.4460    0.6523 N   0  0  0  0  0
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   10.4025    0.2370   -1.3380 C   0  0  0  0  0
   11.2360    1.4978   -1.0704 C   0  0  0  0  0
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    9.1001    2.6745   -0.3764 C   0  0  0  0  0
   11.8970    1.4655    0.2915 C   0  0  0  0  0
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   12.9032    2.5399    0.6448 C   0  0  0  0  0
   12.8379    3.1712    1.9983 C   0  0  0  0  0
   13.8740    4.1435    2.0882 O   0  0  0  0  0
   13.7732    4.9049    3.2908 C   0  0  0  0  0
   14.7958    6.0060    3.2497 C   0  0  0  0  0
   14.4192    7.3355    3.4634 C   0  0  0  0  0
   15.3493    8.3679    3.4417 C   0  0  0  0  0
   16.6888    8.0641    3.1976 C   0  0  0  0  0
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   16.1522    5.7185    3.0267 C   0  0  0  0  0
   17.8933    9.3687    3.1942 S   0  0  0  0  0
   17.3616   10.4501    4.0037 O   0  0  0  0  0
   19.1802    8.7762    3.4987 O   0  0  0  0  0
   17.9157    9.9034    1.5033 C   0  0  0  0  0
   13.1344    7.6375    3.6985 F   0  0  0  0  0
    0.3688   -0.0972    0.7830 H   0  0  0  0  0
    0.6127    1.4824    1.5588 H   0  0  0  0  0
    1.0628   -0.0276    2.4175 H   0  0  0  0  0
    3.3240    0.7929    2.6521 H   0  0  0  0  0
    2.8415    2.2850    1.7970 H   0  0  0  0  0
    5.1519    3.2410    1.7870 H   0  0  0  0  0
    4.5230   -0.6066    0.0573 H   0  0  0  0  0
    8.5038   -0.6486   -0.9474 H   0  0  0  0  0
    9.2901   -0.0172    0.5043 H   0  0  0  0  0
   10.9878   -0.6635   -1.1169 H   0  0  0  0  0
   10.1640    0.2039   -2.4096 H   0  0  0  0  0
   12.0257    1.5431   -1.8324 H   0  0  0  0  0
   10.9136    3.6537   -1.0007 H   0  0  0  0  0
   10.0592    2.8224   -2.2948 H   0  0  0  0  0
    9.3686    2.7118    0.6873 H   0  0  0  0  0
    8.5030    3.5670   -0.6038 H   0  0  0  0  0
   11.2296    1.1340    1.0798 H   0  0  0  0  0
   13.9403    0.8998   -0.4462 H   0  0  0  0  0
   13.6599    0.5418    1.3110 H   0  0  0  0  0
   13.1632    3.2638   -0.1205 H   0  0  0  0  0
   12.9589    2.4299    2.7962 H   0  0  0  0  0
   11.8630    3.6599    2.1124 H   0  0  0  0  0
   13.9648    4.2594    4.1560 H   0  0  0  0  0
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   15.0194    9.3864    3.6216 H   0  0  0  0  0
   18.1489    6.4990    2.8419 H   0  0  0  0  0
   16.4674    4.6881    2.8660 H   0  0  0  0  0
   18.2226    9.0691    0.8693 H   0  0  0  0  0
   18.6363   10.7194    1.4170 H   0  0  0  0  0
   16.9208   10.2569    1.2264 H   0  0  0  0  0
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M  END

>  <Chemical Name>
2-(4-((1R,2R)-2-(((2-fluoro-4-(methylsulfonyl)benzyl)oxy)methyl)cyclopropyl)piperidin-1-yl)-5-(methoxymethyl)pyrimidine

>  <PubChem CID>
71116039

>  <Formula>
C23H30FN3O4S

>  <Molecular Weight>
463.568000

>  <IUPAC Name>
2-[4-[(1R,2R)-2-[(2-fluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]-5-(methoxymethyl)pyrimidine

>  <XlogP>
2.4

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
COCC1=CN=C(N=C1)N2CCC(CC2)C3CC3COCC4=C(C=C(C=C4)S(=O)(=O)C)F

>  <Isomeric SMILES>
COCC1=CN=C(N=C1)N2CCC(CC2)[C@H]3C[C@H]3COCC4=C(C=C(C=C4)S(=O)(=O)C)F

>  <InChI Std. ID>
InChI=1S/C23H30FN3O4S/c1-30-13-16-11-25-23(26-12-16)27-7-5-17(6-8-27)21-9-19(21)15-31-14-18-3-4-20(10-22(18)24)32(2,28)29/h3-4,10-12,17,19,21H,5-9,13-15H2,1-2H3/t19-,21+/m0/s1

>  <InChI Key>
KMUOWVJTLAOVPK-PZJWPPBQSA-N

