N'-(7-cyano-9-methoxy-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)-2-phenyl-3-(4,4,4-trifluorobutyl)butanediamide

C31H28F3N5O4 — CID 123497276

IUPACN'-(7-cyano-9-methoxy-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)-2-phenyl-3-(4,4,4-trifluorobutyl)butanediamide
SMILESCOc1cc(C#N)cc2c1NC(=O)C(NC(=O)C(CCCC(F)(F)F)C(C(N)=O)c1ccccc1)N=C2c1ccccc1
InChIInChI=1S/C31H28F3N5O4/c1-43-23-16-18(17-35)15-22-25(20-11-6-3-7-12-20)37-28(30(42)38-26(22)23)39-29(41)21(13-8-14-31(32,33)34)24(27(36)40)19-9-4-2-5-10-19/h2-7,9-12,15-16,21,24,28H,8,13-14H2,1H3,(H2,36,40)(H,38,42)(H,39,41)
InChIKeyWRUIABMHJHFXBA-UHFFFAOYSA-N
MW591.59 g/mol
LogP4.42
Rot. Bonds10

About N'-(7-cyano-9-methoxy-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)-2-phenyl-3-(4,4,4-trifluorobutyl)butanediamide

N'-(7-cyano-9-methoxy-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)-2-phenyl-3-(4,4,4-trifluorobutyl)butanediamide (PubChem CID 123497276) has the molecular formula C31H28F3N5O4 and a molecular weight of 591.59 g/mol. Its IUPAC name is N'-(7-cyano-9-methoxy-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)-2-phenyl-3-(4,4,4-trifluorobutyl)butanediamide.

Molecular Properties

Compound NameN'-(7-cyano-9-methoxy-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)-2-phenyl-3-(4,4,4-trifluorobutyl)butanediamide
PubChem CID123497276
Molecular FormulaC31H28F3N5O4
Molecular Weight591.59 g/mol
Exact Mass591.21
IUPAC NameN'-(7-cyano-9-methoxy-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)-2-phenyl-3-(4,4,4-trifluorobutyl)butanediamide
SMILESCOc1cc(C#N)cc2c1NC(=O)C(NC(=O)C(CCCC(F)(F)F)C(C(N)=O)c1ccccc1)N=C2c1ccccc1
InChIInChI=1S/C31H28F3N5O4/c1-43-23-16-18(17-35)15-22-25(20-11-6-3-7-12-20)37-28(30(42)38-26(22)23)39-29(41)21(13-8-14-31(32,33)34)24(27(36)40)19-9-4-2-5-10-19/h2-7,9-12,15-16,21,24,28H,8,13-14H2,1H3,(H2,36,40)(H,38,42)(H,39,41)
InChIKeyWRUIABMHJHFXBA-UHFFFAOYSA-N
XLogP4.42
TPSA146.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.59
LogP ≤ 54.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N'-(7-cyano-9-methoxy-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)-2-phenyl-3-(4,4,4-trifluorobutyl)butanediamide?
The IUPAC name of N'-(7-cyano-9-methoxy-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)-2-phenyl-3-(4,4,4-trifluorobutyl)butanediamide (CID 123497276) is N'-(7-cyano-9-methoxy-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)-2-phenyl-3-(4,4,4-trifluorobutyl)butanediamide.
What is the SMILES notation for N'-(7-cyano-9-methoxy-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)-2-phenyl-3-(4,4,4-trifluorobutyl)butanediamide?
The canonical SMILES for N'-(7-cyano-9-methoxy-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)-2-phenyl-3-(4,4,4-trifluorobutyl)butanediamide is COc1cc(C#N)cc2c1NC(=O)C(NC(=O)C(CCCC(F)(F)F)C(C(N)=O)c1ccccc1)N=C2c1ccccc1.
What is the InChIKey of N'-(7-cyano-9-methoxy-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)-2-phenyl-3-(4,4,4-trifluorobutyl)butanediamide?
The InChIKey is WRUIABMHJHFXBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F3N5O4/c1-43-23-16-18(17-35)15-22-25(20-11-6-3-7-12-20)37-28(30(42)38-26(22)23)39-29(41)21(13-8-14-31(32,33)34)24(27(36)40)19-9-4-2-5-10-19/h2-7,9-12,15-16,21,24,28H,8,13-14H2,1H3,(H2,36,40)(H,38,42)(H,39,41).
What are the key properties of N'-(7-cyano-9-methoxy-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)-2-phenyl-3-(4,4,4-trifluorobutyl)butanediamide?
N'-(7-cyano-9-methoxy-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)-2-phenyl-3-(4,4,4-trifluorobutyl)butanediamide has a molecular weight of 591.59 g/mol, XLogP of 4.42, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(7-cyano-9-methoxy-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)-2-phenyl-3-(4,4,4-trifluorobutyl)butanediamide is sourced from PubChem (CID 123497276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).