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

C29H26F4N4O3 — CID 73441909

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

(2R,3R)-2-(4-fluorophenyl)-N'-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(3,3,3-trifluoropropyl)butanediamide (PubChem CID 73441909) has the molecular formula C29H26F4N4O3 and a molecular weight of 554.54 g/mol. Its IUPAC name is (2R,3R)-2-(4-fluorophenyl)-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-(4-fluorophenyl)-N'-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(3,3,3-trifluoropropyl)butanediamide
• PubChem CID: 73441909
• Molecular Formula: C29H26F4N4O3
• Molecular Weight: 554.54 g/mol
• Exact Mass: 554.19
• IUPAC Name: (2R,3R)-2-(4-fluorophenyl)-N'-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(3,3,3-trifluoropropyl)butanediamide
• SMILES: CN1C(=O)[C@@H](NC(=O)[C@H](CCC(F)(F)F)[C@@H](C(N)=O)c2ccc(F)cc2)N=C(c2ccccc2)c2ccccc21
• InChI: InChI=1S/C29H26F4N4O3/c1-37-22-10-6-5-9-20(22)24(18-7-3-2-4-8-18)35-26(28(37)40)36-27(39)21(15-16-29(31,32)33)23(25(34)38)17-11-13-19(30)14-12-17/h2-14,21,23,26H,15-16H2,1H3,(H2,34,38)(H,36,39)/t21-,23+,26-/m1/s1
• InChIKey: CMVFMWZCQMQNSS-VIICAESSSA-N
• XLogP: 4.31
• TPSA: 104.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.54
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-(4-fluorophenyl)-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-(4-fluorophenyl)-N'-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(3,3,3-trifluoropropyl)butanediamide (CID 73441909) is (2R,3R)-2-(4-fluorophenyl)-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-(4-fluorophenyl)-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-(4-fluorophenyl)-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)c2ccc(F)cc2)N=C(c2ccccc2)c2ccccc21.

What is the InChIKey of (2R,3R)-2-(4-fluorophenyl)-N'-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(3,3,3-trifluoropropyl)butanediamide?

The InChIKey is CMVFMWZCQMQNSS-VIICAESSSA-N. The full InChI is InChI=1S/C29H26F4N4O3/c1-37-22-10-6-5-9-20(22)24(18-7-3-2-4-8-18)35-26(28(37)40)36-27(39)21(15-16-29(31,32)33)23(25(34)38)17-11-13-19(30)14-12-17/h2-14,21,23,26H,15-16H2,1H3,(H2,34,38)(H,36,39)/t21-,23+,26-/m1/s1.

What are the key properties of (2R,3R)-2-(4-fluorophenyl)-N'-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(3,3,3-trifluoropropyl)butanediamide?

(2R,3R)-2-(4-fluorophenyl)-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 554.54 g/mol, XLogP of 4.31, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R)-2-(4-fluorophenyl)-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 73441909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).