(2R,3R)-3-(3,4-difluorophenyl)-2-(4-fluorophenyl)-3-hydroxy-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]propanamide

C31H24F3N3O3 — CID 11092791

About (2R,3R)-3-(3,4-difluorophenyl)-2-(4-fluorophenyl)-3-hydroxy-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]propanamide

(2R,3R)-3-(3,4-difluorophenyl)-2-(4-fluorophenyl)-3-hydroxy-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]propanamide (PubChem CID 11092791) has the molecular formula C31H24F3N3O3 and a molecular weight of 543.55 g/mol. Its IUPAC name is (2R,3R)-3-(3,4-difluorophenyl)-2-(4-fluorophenyl)-3-hydroxy-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]propanamide.

Molecular Properties

• Compound Name: (2R,3R)-3-(3,4-difluorophenyl)-2-(4-fluorophenyl)-3-hydroxy-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]propanamide
• PubChem CID: 11092791
• Molecular Formula: C31H24F3N3O3
• Molecular Weight: 543.55 g/mol
• Exact Mass: 543.18
• IUPAC Name: (2R,3R)-3-(3,4-difluorophenyl)-2-(4-fluorophenyl)-3-hydroxy-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]propanamide
• SMILES: CN1C(=O)[C@@H](NC(=O)[C@H](c2ccc(F)cc2)[C@@H](O)c2ccc(F)c(F)c2)N=C(c2ccccc2)c2ccccc21
• InChI: InChI=1S/C31H24F3N3O3/c1-37-25-10-6-5-9-22(25)27(19-7-3-2-4-8-19)35-29(31(37)40)36-30(39)26(18-11-14-21(32)15-12-18)28(38)20-13-16-23(33)24(34)17-20/h2-17,26,28-29,38H,1H3,(H,36,39)/t26-,28+,29-/m1/s1
• InChIKey: NZIYGPKGJPHCKS-XNFLFYSQSA-N
• XLogP: 4.88
• TPSA: 82.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.55
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (2R,3R)-3-(3,4-difluorophenyl)-2-(4-fluorophenyl)-3-hydroxy-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]propanamide (CID 11092791) is (2R,3R)-3-(3,4-difluorophenyl)-2-(4-fluorophenyl)-3-hydroxy-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]propanamide.

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

The canonical SMILES for (2R,3R)-3-(3,4-difluorophenyl)-2-(4-fluorophenyl)-3-hydroxy-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]propanamide is CN1C(=O)[C@@H](NC(=O)[C@H](c2ccc(F)cc2)[C@@H](O)c2ccc(F)c(F)c2)N=C(c2ccccc2)c2ccccc21.

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

The InChIKey is NZIYGPKGJPHCKS-XNFLFYSQSA-N. The full InChI is InChI=1S/C31H24F3N3O3/c1-37-25-10-6-5-9-22(25)27(19-7-3-2-4-8-19)35-29(31(37)40)36-30(39)26(18-11-14-21(32)15-12-18)28(38)20-13-16-23(33)24(34)17-20/h2-17,26,28-29,38H,1H3,(H,36,39)/t26-,28+,29-/m1/s1.

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

(2R,3R)-3-(3,4-difluorophenyl)-2-(4-fluorophenyl)-3-hydroxy-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]propanamide has a molecular weight of 543.55 g/mol, XLogP of 4.88, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R)-3-(3,4-difluorophenyl)-2-(4-fluorophenyl)-3-hydroxy-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]propanamide is sourced from PubChem (CID 11092791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).