(3R)-4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-2,2-difluoro-3-(2-methoxyphenyl)butanoic acid

C28H23BrF2N2O4 — CID 162679885

About (3R)-4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-2,2-difluoro-3-(2-methoxyphenyl)butanoic acid

(3R)-4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-2,2-difluoro-3-(2-methoxyphenyl)butanoic acid (PubChem CID 162679885) has the molecular formula C28H23BrF2N2O4 and a molecular weight of 569.40 g/mol. Its IUPAC name is (3R)-4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-2,2-difluoro-3-(2-methoxyphenyl)butanoic acid.

Molecular Properties

• Compound Name: (3R)-4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-2,2-difluoro-3-(2-methoxyphenyl)butanoic acid
• PubChem CID: 162679885
• Molecular Formula: C28H23BrF2N2O4
• Molecular Weight: 569.40 g/mol
• Exact Mass: 568.08
• IUPAC Name: (3R)-4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-2,2-difluoro-3-(2-methoxyphenyl)butanoic acid
• SMILES: COc1ccccc1[C@H](CNC(=O)c1c(C)c(-c2ccccc2)nc2ccc(Br)cc12)C(F)(F)C(=O)O
• InChI: InChI=1S/C28H23BrF2N2O4/c1-16-24(20-14-18(29)12-13-22(20)33-25(16)17-8-4-3-5-9-17)26(34)32-15-21(28(30,31)27(35)36)19-10-6-7-11-23(19)37-2/h3-14,21H,15H2,1-2H3,(H,32,34)(H,35,36)/t21-/m0/s1
• InChIKey: PZLUYXMRWKAMJR-NRFANRHFSA-N
• XLogP: 6.21
• TPSA: 88.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.40
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3R)-4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-2,2-difluoro-3-(2-methoxyphenyl)butanoic acid?

The IUPAC name of (3R)-4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-2,2-difluoro-3-(2-methoxyphenyl)butanoic acid (CID 162679885) is (3R)-4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-2,2-difluoro-3-(2-methoxyphenyl)butanoic acid.

What is the SMILES notation for (3R)-4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-2,2-difluoro-3-(2-methoxyphenyl)butanoic acid?

The canonical SMILES for (3R)-4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-2,2-difluoro-3-(2-methoxyphenyl)butanoic acid is COc1ccccc1[C@H](CNC(=O)c1c(C)c(-c2ccccc2)nc2ccc(Br)cc12)C(F)(F)C(=O)O.

What is the InChIKey of (3R)-4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-2,2-difluoro-3-(2-methoxyphenyl)butanoic acid?

The InChIKey is PZLUYXMRWKAMJR-NRFANRHFSA-N. The full InChI is InChI=1S/C28H23BrF2N2O4/c1-16-24(20-14-18(29)12-13-22(20)33-25(16)17-8-4-3-5-9-17)26(34)32-15-21(28(30,31)27(35)36)19-10-6-7-11-23(19)37-2/h3-14,21H,15H2,1-2H3,(H,32,34)(H,35,36)/t21-/m0/s1.

What are the key properties of (3R)-4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-2,2-difluoro-3-(2-methoxyphenyl)butanoic acid?

(3R)-4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-2,2-difluoro-3-(2-methoxyphenyl)butanoic acid has a molecular weight of 569.40 g/mol, XLogP of 6.21, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-2,2-difluoro-3-(2-methoxyphenyl)butanoic acid is sourced from PubChem (CID 162679885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).