
 CHEMBL262319

 80 84  0  0  0  0  0  0  0  0999 V2000
    4.2364    2.9609    0.3222 C   0  0  0  0  0
    4.2786    1.7058    1.2039 C   0  0  0  0  0
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    0.4493  -10.1317    3.0661 H   0  0  0  0  0
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    4.7316   -6.1658    3.0148 H   0  0  0  0  0
    5.0139   -4.8627    4.1490 H   0  0  0  0  0
    6.0089   -2.6895    3.3882 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL262319

>  <PubChem CID>
44433564

>  <Formula>
C33H37Cl2F3N4O

>  <Molecular Weight>
633.581000

>  <IUPAC Name>
[4-[2-[(1S)-1-amino-2-methylpropyl]-4-(trifluoromethyl)phenyl]piperazin-1-yl]-[(3S,4R)-1-benzyl-4-(2,4-dichlorophenyl)pyrrolidin-3-yl]methanone

>  <XlogP>
6.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC(C)C(C1=C(C=CC(=C1)C(F)(F)F)N2CCN(CC2)C(=O)C3CN(CC3C4=C(C=C(C=C4)Cl)Cl)CC5=CC=CC=C5)N

>  <Isomeric SMILES>
CC(C)[C@@H](C1=C(C=CC(=C1)C(F)(F)F)N2CCN(CC2)C(=O)[C@@H]3CN(C[C@H]3C4=C(C=C(C=C4)Cl)Cl)CC5=CC=CC=C5)N

>  <InChI Std. ID>
InChI=1S/C33H37Cl2F3N4O/c1-21(2)31(39)26-16-23(33(36,37)38)8-11-30(26)41-12-14-42(15-13-41)32(43)28-20-40(18-22-6-4-3-5-7-22)19-27(28)25-10-9-24(34)17-29(25)35/h3-11,16-17,21,27-28,31H,12-15,18-20,39H2,1-2H3/t27-,28+,31-/m0/s1

>  <InChI Key>
ACRMJAQSELDLDA-QXIHQKPUSA-N

