
 CHEMBL385399

 72 76  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL385399

>  <PubChem CID>
11570464

>  <Formula>
C29H31F3N6O3

>  <Molecular Weight>
568.601000

>  <IUPAC Name>
N-[(3R)-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl]-4-(2-oxo-5-propan-2-yl-1H-imidazol-3-yl)piperidine-1-carboxamide

>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC(C)C1=CN(C(=O)N1)C2CCN(CC2)C(=O)NC3C(=O)N(C4=CC=CC=C4C(=N3)C5=CC=CC=C5)CC(F)(F)F

>  <Isomeric SMILES>
CC(C)C1=CN(C(=O)N1)C2CCN(CC2)C(=O)N[C@H]3C(=O)N(C4=CC=CC=C4C(=N3)C5=CC=CC=C5)CC(F)(F)F

>  <InChI Std. ID>
InChI=1S/C29H31F3N6O3/c1-18(2)22-16-37(28(41)33-22)20-12-14-36(15-13-20)27(40)35-25-26(39)38(17-29(30,31)32)23-11-7-6-10-21(23)24(34-25)19-8-4-3-5-9-19/h3-11,16,18,20,25H,12-15,17H2,1-2H3,(H,33,41)(H,35,40)/t25-/m0/s1

>  <InChI Key>
ACRITJBLUVYWQP-VWLOTQADSA-N

