(2R,3R)-N'-[1-(3-chloro-5-cyanophenyl)-6-(difluoromethyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepin-3-yl]-2-phenyl-3-(3,3,3-trifluoropropyl)butanediamide

C30H25ClF5N5O3 — CID 122643676

IUPAC(2R,3R)-N'-[1-(3-chloro-5-cyanophenyl)-6-(difluoromethyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepin-3-yl]-2-phenyl-3-(3,3,3-trifluoropropyl)butanediamide
SMILESN#Cc1cc(Cl)cc(N2CC(NC(=O)[C@H](CCC(F)(F)F)[C@@H](C(N)=O)c3ccccc3)C(=O)Nc3c(C(F)F)cccc32)c1
InChIInChI=1S/C30H25ClF5N5O3/c31-18-11-16(14-37)12-19(13-18)41-15-22(29(44)40-25-21(26(32)33)7-4-8-23(25)41)39-28(43)20(9-10-30(34,35)36)24(27(38)42)17-5-2-1-3-6-17/h1-8,11-13,20,22,24,26H,9-10,15H2,(H2,38,42)(H,39,43)(H,40,44)/t20-,22?,24+/m1/s1
InChIKeyGBVUEALTXGKYKE-KTAMEUSZSA-N
MW634.01 g/mol
LogP5.95
Rot. Bonds9

About (2R,3R)-N'-[1-(3-chloro-5-cyanophenyl)-6-(difluoromethyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepin-3-yl]-2-phenyl-3-(3,3,3-trifluoropropyl)butanediamide

(2R,3R)-N'-[1-(3-chloro-5-cyanophenyl)-6-(difluoromethyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepin-3-yl]-2-phenyl-3-(3,3,3-trifluoropropyl)butanediamide (PubChem CID 122643676) has the molecular formula C30H25ClF5N5O3 and a molecular weight of 634.01 g/mol. Its IUPAC name is (2R,3R)-N'-[1-(3-chloro-5-cyanophenyl)-6-(difluoromethyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepin-3-yl]-2-phenyl-3-(3,3,3-trifluoropropyl)butanediamide.

Molecular Properties

Compound Name(2R,3R)-N'-[1-(3-chloro-5-cyanophenyl)-6-(difluoromethyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepin-3-yl]-2-phenyl-3-(3,3,3-trifluoropropyl)butanediamide
PubChem CID122643676
Molecular FormulaC30H25ClF5N5O3
Molecular Weight634.01 g/mol
Exact Mass633.16
IUPAC Name(2R,3R)-N'-[1-(3-chloro-5-cyanophenyl)-6-(difluoromethyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepin-3-yl]-2-phenyl-3-(3,3,3-trifluoropropyl)butanediamide
SMILESN#Cc1cc(Cl)cc(N2CC(NC(=O)[C@H](CCC(F)(F)F)[C@@H](C(N)=O)c3ccccc3)C(=O)Nc3c(C(F)F)cccc32)c1
InChIInChI=1S/C30H25ClF5N5O3/c31-18-11-16(14-37)12-19(13-18)41-15-22(29(44)40-25-21(26(32)33)7-4-8-23(25)41)39-28(43)20(9-10-30(34,35)36)24(27(38)42)17-5-2-1-3-6-17/h1-8,11-13,20,22,24,26H,9-10,15H2,(H2,38,42)(H,39,43)(H,40,44)/t20-,22?,24+/m1/s1
InChIKeyGBVUEALTXGKYKE-KTAMEUSZSA-N
XLogP5.95
TPSA128.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.01
LogP ≤ 55.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2R,3R)-N'-[1-(3-chloro-5-cyanophenyl)-6-(difluoromethyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepin-3-yl]-2-phenyl-3-(3,3,3-trifluoropropyl)butanediamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-N'-[1-(3-chloro-5-cyanophenyl)-6-(difluoromethyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepin-3-yl]-2-phenyl-3-(3,3,3-trifluoropropyl)butanediamide?
The IUPAC name of (2R,3R)-N'-[1-(3-chloro-5-cyanophenyl)-6-(difluoromethyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepin-3-yl]-2-phenyl-3-(3,3,3-trifluoropropyl)butanediamide (CID 122643676) is (2R,3R)-N'-[1-(3-chloro-5-cyanophenyl)-6-(difluoromethyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepin-3-yl]-2-phenyl-3-(3,3,3-trifluoropropyl)butanediamide.
What is the SMILES notation for (2R,3R)-N'-[1-(3-chloro-5-cyanophenyl)-6-(difluoromethyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepin-3-yl]-2-phenyl-3-(3,3,3-trifluoropropyl)butanediamide?
The canonical SMILES for (2R,3R)-N'-[1-(3-chloro-5-cyanophenyl)-6-(difluoromethyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepin-3-yl]-2-phenyl-3-(3,3,3-trifluoropropyl)butanediamide is N#Cc1cc(Cl)cc(N2CC(NC(=O)[C@H](CCC(F)(F)F)[C@@H](C(N)=O)c3ccccc3)C(=O)Nc3c(C(F)F)cccc32)c1.
What is the InChIKey of (2R,3R)-N'-[1-(3-chloro-5-cyanophenyl)-6-(difluoromethyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepin-3-yl]-2-phenyl-3-(3,3,3-trifluoropropyl)butanediamide?
The InChIKey is GBVUEALTXGKYKE-KTAMEUSZSA-N. The full InChI is InChI=1S/C30H25ClF5N5O3/c31-18-11-16(14-37)12-19(13-18)41-15-22(29(44)40-25-21(26(32)33)7-4-8-23(25)41)39-28(43)20(9-10-30(34,35)36)24(27(38)42)17-5-2-1-3-6-17/h1-8,11-13,20,22,24,26H,9-10,15H2,(H2,38,42)(H,39,43)(H,40,44)/t20-,22?,24+/m1/s1.
What are the key properties of (2R,3R)-N'-[1-(3-chloro-5-cyanophenyl)-6-(difluoromethyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepin-3-yl]-2-phenyl-3-(3,3,3-trifluoropropyl)butanediamide?
(2R,3R)-N'-[1-(3-chloro-5-cyanophenyl)-6-(difluoromethyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepin-3-yl]-2-phenyl-3-(3,3,3-trifluoropropyl)butanediamide has a molecular weight of 634.01 g/mol, XLogP of 5.95, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-N'-[1-(3-chloro-5-cyanophenyl)-6-(difluoromethyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepin-3-yl]-2-phenyl-3-(3,3,3-trifluoropropyl)butanediamide is sourced from PubChem (CID 122643676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).