(2R,3R)-2-(3,5-difluorophenyl)-N'-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(3,3,3-trifluoropropyl)butanediamide

C29H25F5N4O3 — CID 118732192

IUPAC(2R,3R)-2-(3,5-difluorophenyl)-N'-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(3,3,3-trifluoropropyl)butanediamide
SMILESCN1C(=O)[C@@H](NC(=O)[C@H](CCC(F)(F)F)[C@@H](C(N)=O)c2cc(F)cc(F)c2)N=C(c2ccccc2)c2ccccc21
InChIInChI=1S/C29H25F5N4O3/c1-38-22-10-6-5-9-20(22)24(16-7-3-2-4-8-16)36-26(28(38)41)37-27(40)21(11-12-29(32,33)34)23(25(35)39)17-13-18(30)15-19(31)14-17/h2-10,13-15,21,23,26H,11-12H2,1H3,(H2,35,39)(H,37,40)/t21-,23+,26-/m1/s1
InChIKeySXLRLXYEBHFPKN-VIICAESSSA-N
MW572.53 g/mol
LogP4.45
Rot. Bonds8

About (2R,3R)-2-(3,5-difluorophenyl)-N'-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(3,3,3-trifluoropropyl)butanediamide

(2R,3R)-2-(3,5-difluorophenyl)-N'-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(3,3,3-trifluoropropyl)butanediamide (PubChem CID 118732192) has the molecular formula C29H25F5N4O3 and a molecular weight of 572.53 g/mol. Its IUPAC name is (2R,3R)-2-(3,5-difluorophenyl)-N'-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(3,3,3-trifluoropropyl)butanediamide.

Molecular Properties

Compound Name(2R,3R)-2-(3,5-difluorophenyl)-N'-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(3,3,3-trifluoropropyl)butanediamide
PubChem CID118732192
Molecular FormulaC29H25F5N4O3
Molecular Weight572.53 g/mol
Exact Mass572.18
IUPAC Name(2R,3R)-2-(3,5-difluorophenyl)-N'-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(3,3,3-trifluoropropyl)butanediamide
SMILESCN1C(=O)[C@@H](NC(=O)[C@H](CCC(F)(F)F)[C@@H](C(N)=O)c2cc(F)cc(F)c2)N=C(c2ccccc2)c2ccccc21
InChIInChI=1S/C29H25F5N4O3/c1-38-22-10-6-5-9-20(22)24(16-7-3-2-4-8-16)36-26(28(38)41)37-27(40)21(11-12-29(32,33)34)23(25(35)39)17-13-18(30)15-19(31)14-17/h2-10,13-15,21,23,26H,11-12H2,1H3,(H2,35,39)(H,37,40)/t21-,23+,26-/m1/s1
InChIKeySXLRLXYEBHFPKN-VIICAESSSA-N
XLogP4.45
TPSA104.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.53
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2R,3R)-2-(3,5-difluorophenyl)-N'-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(3,3,3-trifluoropropyl)butanediamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-(3,5-difluorophenyl)-N'-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(3,3,3-trifluoropropyl)butanediamide?
The IUPAC name of (2R,3R)-2-(3,5-difluorophenyl)-N'-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(3,3,3-trifluoropropyl)butanediamide (CID 118732192) is (2R,3R)-2-(3,5-difluorophenyl)-N'-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(3,3,3-trifluoropropyl)butanediamide.
What is the SMILES notation for (2R,3R)-2-(3,5-difluorophenyl)-N'-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(3,3,3-trifluoropropyl)butanediamide?
The canonical SMILES for (2R,3R)-2-(3,5-difluorophenyl)-N'-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(3,3,3-trifluoropropyl)butanediamide is CN1C(=O)[C@@H](NC(=O)[C@H](CCC(F)(F)F)[C@@H](C(N)=O)c2cc(F)cc(F)c2)N=C(c2ccccc2)c2ccccc21.
What is the InChIKey of (2R,3R)-2-(3,5-difluorophenyl)-N'-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(3,3,3-trifluoropropyl)butanediamide?
The InChIKey is SXLRLXYEBHFPKN-VIICAESSSA-N. The full InChI is InChI=1S/C29H25F5N4O3/c1-38-22-10-6-5-9-20(22)24(16-7-3-2-4-8-16)36-26(28(38)41)37-27(40)21(11-12-29(32,33)34)23(25(35)39)17-13-18(30)15-19(31)14-17/h2-10,13-15,21,23,26H,11-12H2,1H3,(H2,35,39)(H,37,40)/t21-,23+,26-/m1/s1.
What are the key properties of (2R,3R)-2-(3,5-difluorophenyl)-N'-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(3,3,3-trifluoropropyl)butanediamide?
(2R,3R)-2-(3,5-difluorophenyl)-N'-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(3,3,3-trifluoropropyl)butanediamide has a molecular weight of 572.53 g/mol, XLogP of 4.45, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-(3,5-difluorophenyl)-N'-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(3,3,3-trifluoropropyl)butanediamide is sourced from PubChem (CID 118732192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).