(2R)-5,5,5-trifluoro-2-[(1R)-2-hydroxy-1-phenylethyl]-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]pentanamide

C29H28F3N3O3 — CID 90084045

About (2R)-5,5,5-trifluoro-2-[(1R)-2-hydroxy-1-phenylethyl]-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]pentanamide

(2R)-5,5,5-trifluoro-2-[(1R)-2-hydroxy-1-phenylethyl]-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]pentanamide (PubChem CID 90084045) has the molecular formula C29H28F3N3O3 and a molecular weight of 523.56 g/mol. Its IUPAC name is (2R)-5,5,5-trifluoro-2-[(1R)-2-hydroxy-1-phenylethyl]-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]pentanamide.

Molecular Properties

• Compound Name: (2R)-5,5,5-trifluoro-2-[(1R)-2-hydroxy-1-phenylethyl]-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]pentanamide
• PubChem CID: 90084045
• Molecular Formula: C29H28F3N3O3
• Molecular Weight: 523.56 g/mol
• Exact Mass: 523.21
• IUPAC Name: (2R)-5,5,5-trifluoro-2-[(1R)-2-hydroxy-1-phenylethyl]-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]pentanamide
• SMILES: CN1C(=O)[C@@H](NC(=O)[C@H](CCC(F)(F)F)[C@@H](CO)c2ccccc2)N=C(c2ccccc2)c2ccccc21
• InChI: InChI=1S/C29H28F3N3O3/c1-35-24-15-9-8-14-22(24)25(20-12-6-3-7-13-20)33-26(28(35)38)34-27(37)21(16-17-29(30,31)32)23(18-36)19-10-4-2-5-11-19/h2-15,21,23,26,36H,16-18H2,1H3,(H,34,37)/t21-,23+,26-/m1/s1
• InChIKey: WISXCHCYFLBTDP-VIICAESSSA-N
• XLogP: 4.68
• TPSA: 82.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.56
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2R)-5,5,5-trifluoro-2-[(1R)-2-hydroxy-1-phenylethyl]-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]pentanamide?

The IUPAC name of (2R)-5,5,5-trifluoro-2-[(1R)-2-hydroxy-1-phenylethyl]-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]pentanamide (CID 90084045) is (2R)-5,5,5-trifluoro-2-[(1R)-2-hydroxy-1-phenylethyl]-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]pentanamide.

What is the SMILES notation for (2R)-5,5,5-trifluoro-2-[(1R)-2-hydroxy-1-phenylethyl]-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]pentanamide?

The canonical SMILES for (2R)-5,5,5-trifluoro-2-[(1R)-2-hydroxy-1-phenylethyl]-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]pentanamide is CN1C(=O)[C@@H](NC(=O)[C@H](CCC(F)(F)F)[C@@H](CO)c2ccccc2)N=C(c2ccccc2)c2ccccc21.

What is the InChIKey of (2R)-5,5,5-trifluoro-2-[(1R)-2-hydroxy-1-phenylethyl]-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]pentanamide?

The InChIKey is WISXCHCYFLBTDP-VIICAESSSA-N. The full InChI is InChI=1S/C29H28F3N3O3/c1-35-24-15-9-8-14-22(24)25(20-12-6-3-7-13-20)33-26(28(35)38)34-27(37)21(16-17-29(30,31)32)23(18-36)19-10-4-2-5-11-19/h2-15,21,23,26,36H,16-18H2,1H3,(H,34,37)/t21-,23+,26-/m1/s1.

What are the key properties of (2R)-5,5,5-trifluoro-2-[(1R)-2-hydroxy-1-phenylethyl]-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]pentanamide?

(2R)-5,5,5-trifluoro-2-[(1R)-2-hydroxy-1-phenylethyl]-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]pentanamide has a molecular weight of 523.56 g/mol, XLogP of 4.68, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-5,5,5-trifluoro-2-[(1R)-2-hydroxy-1-phenylethyl]-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]pentanamide is sourced from PubChem (CID 90084045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).