(2S,3R)-N'-(9-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)-2,3-bis(3,3,3-trifluoropropyl)butanediamide

C25H23ClF6N4O3 — CID 66550684

IUPAC(2S,3R)-N'-(9-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)-2,3-bis(3,3,3-trifluoropropyl)butanediamide
SMILESNC(=O)[C@@H](CCC(F)(F)F)[C@@H](CCC(F)(F)F)C(=O)NC1N=C(c2ccccc2)c2cccc(Cl)c2NC1=O
InChIInChI=1S/C25H23ClF6N4O3/c26-17-8-4-7-16-18(13-5-2-1-3-6-13)34-21(23(39)35-19(16)17)36-22(38)15(10-12-25(30,31)32)14(20(33)37)9-11-24(27,28)29/h1-8,14-15,21H,9-12H2,(H2,33,37)(H,35,39)(H,36,38)/t14-,15+,21?/m0/s1
InChIKeyWWYHPFUNOSZOKG-ZOMUKPOZSA-N
MW576.93 g/mol
LogP4.97
Rot. Bonds9

About (2S,3R)-N'-(9-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)-2,3-bis(3,3,3-trifluoropropyl)butanediamide

(2S,3R)-N'-(9-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)-2,3-bis(3,3,3-trifluoropropyl)butanediamide (PubChem CID 66550684) has the molecular formula C25H23ClF6N4O3 and a molecular weight of 576.93 g/mol. Its IUPAC name is (2S,3R)-N'-(9-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)-2,3-bis(3,3,3-trifluoropropyl)butanediamide.

Molecular Properties

Compound Name(2S,3R)-N'-(9-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)-2,3-bis(3,3,3-trifluoropropyl)butanediamide
PubChem CID66550684
Molecular FormulaC25H23ClF6N4O3
Molecular Weight576.93 g/mol
Exact Mass576.14
IUPAC Name(2S,3R)-N'-(9-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)-2,3-bis(3,3,3-trifluoropropyl)butanediamide
SMILESNC(=O)[C@@H](CCC(F)(F)F)[C@@H](CCC(F)(F)F)C(=O)NC1N=C(c2ccccc2)c2cccc(Cl)c2NC1=O
InChIInChI=1S/C25H23ClF6N4O3/c26-17-8-4-7-16-18(13-5-2-1-3-6-13)34-21(23(39)35-19(16)17)36-22(38)15(10-12-25(30,31)32)14(20(33)37)9-11-24(27,28)29/h1-8,14-15,21H,9-12H2,(H2,33,37)(H,35,39)(H,36,38)/t14-,15+,21?/m0/s1
InChIKeyWWYHPFUNOSZOKG-ZOMUKPOZSA-N
XLogP4.97
TPSA113.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.93
LogP ≤ 54.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S,3R)-N'-(9-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)-2,3-bis(3,3,3-trifluoropropyl)butanediamide with MolForge

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Related Compounds

N'-[(3S)-9-chloro-5-(3,5-dimethylphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2,3-bis(3,3,3-trifluoropropyl)butanediamide
CID 140636625
N'-[(3S)-9-chloro-5-(2-methylphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2,3-bis(3,3,3-trifluoropropyl)butanediamide
CID 140636635
(2R,3S)-N'-[(3S)-9-cyclopropyl-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-2,3-bis(3,3,3-trifluoropropyl)butanediamide
CID 90072240
N'-[(3S)-9-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-[4-(trifluoromethyl)cyclohexyl]-3-(3,3,3-trifluoropropyl)butanediamide
CID 140684221
(2S,3R)-N'-[(3S)-9-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(3,3-difluorobutyl)-3-[(E)-3,3,3-trifluoroprop-1-enyl]butanediamide
CID 154445028
(2S,3R)-N'-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(4,4,4-trifluorobutyl)-3-(3,3,3-trifluoropropyl)butanediamide
CID 86343132
N'-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-3-(4,4,4-trifluorobutyl)-2-(3,3,3-trifluoropropyl)butanediamide
CID 146242559
(2R,3S)-3-(3,3-difluorobutyl)-N'-[(3S)-9-methoxy-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(3,3,3-trifluoropropyl)butanediamide
CID 118306145
(2R,3S)-N'-[(3S)-9-methoxy-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-3-propyl-2-(3,3,3-trifluoropropyl)butanediamide
CID 90083249
(2R,3S)-N'-[(3S)-9-fluoro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-3-[(2S)-3,3,3-trifluoro-2-methylpropyl]-2-(3,3,3-trifluoropropyl)butanediamide
CID 118306176
2-(cyclopropylmethyl)-N'-[(3S)-9-fluoro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-3-(3,3,3-trifluoropropyl)butanediamide
CID 90082955
N'-[(3S)-9-fluoro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-phenyl-3-(3,3,3-trifluoropropyl)butanediamide
CID 140687713

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-N'-(9-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)-2,3-bis(3,3,3-trifluoropropyl)butanediamide?
The IUPAC name of (2S,3R)-N'-(9-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)-2,3-bis(3,3,3-trifluoropropyl)butanediamide (CID 66550684) is (2S,3R)-N'-(9-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)-2,3-bis(3,3,3-trifluoropropyl)butanediamide.
What is the SMILES notation for (2S,3R)-N'-(9-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)-2,3-bis(3,3,3-trifluoropropyl)butanediamide?
The canonical SMILES for (2S,3R)-N'-(9-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)-2,3-bis(3,3,3-trifluoropropyl)butanediamide is NC(=O)[C@@H](CCC(F)(F)F)[C@@H](CCC(F)(F)F)C(=O)NC1N=C(c2ccccc2)c2cccc(Cl)c2NC1=O.
What is the InChIKey of (2S,3R)-N'-(9-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)-2,3-bis(3,3,3-trifluoropropyl)butanediamide?
The InChIKey is WWYHPFUNOSZOKG-ZOMUKPOZSA-N. The full InChI is InChI=1S/C25H23ClF6N4O3/c26-17-8-4-7-16-18(13-5-2-1-3-6-13)34-21(23(39)35-19(16)17)36-22(38)15(10-12-25(30,31)32)14(20(33)37)9-11-24(27,28)29/h1-8,14-15,21H,9-12H2,(H2,33,37)(H,35,39)(H,36,38)/t14-,15+,21?/m0/s1.
What are the key properties of (2S,3R)-N'-(9-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)-2,3-bis(3,3,3-trifluoropropyl)butanediamide?
(2S,3R)-N'-(9-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)-2,3-bis(3,3,3-trifluoropropyl)butanediamide has a molecular weight of 576.93 g/mol, XLogP of 4.97, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-N'-(9-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)-2,3-bis(3,3,3-trifluoropropyl)butanediamide is sourced from PubChem (CID 66550684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).