(2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-4-[4-(5,7-difluoro-3-methyl-2-oxobenzimidazol-1-yl)phenyl]butanoic acid

C25H19ClF3N3O4 — CID 170341839

About (2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-4-[4-(5,7-difluoro-3-methyl-2-oxobenzimidazol-1-yl)phenyl]butanoic acid

(2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-4-[4-(5,7-difluoro-3-methyl-2-oxobenzimidazol-1-yl)phenyl]butanoic acid (PubChem CID 170341839) has the molecular formula C25H19ClF3N3O4 and a molecular weight of 517.89 g/mol. Its IUPAC name is (2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-4-[4-(5,7-difluoro-3-methyl-2-oxobenzimidazol-1-yl)phenyl]butanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-4-[4-(5,7-difluoro-3-methyl-2-oxobenzimidazol-1-yl)phenyl]butanoic acid
• PubChem CID: 170341839
• Molecular Formula: C25H19ClF3N3O4
• Molecular Weight: 517.89 g/mol
• Exact Mass: 517.10
• IUPAC Name: (2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-4-[4-(5,7-difluoro-3-methyl-2-oxobenzimidazol-1-yl)phenyl]butanoic acid
• SMILES: Cn1c(=O)n(-c2ccc(CC[C@H](NC(=O)c3c(F)cccc3Cl)C(=O)O)cc2)c2c(F)cc(F)cc21
• InChI: InChI=1S/C25H19ClF3N3O4/c1-31-20-12-14(27)11-18(29)22(20)32(25(31)36)15-8-5-13(6-9-15)7-10-19(24(34)35)30-23(33)21-16(26)3-2-4-17(21)28/h2-6,8-9,11-12,19H,7,10H2,1H3,(H,30,33)(H,34,35)/t19-/m0/s1
• InChIKey: XVRYVSLNRBWXGE-IBGZPJMESA-N
• XLogP: 4.22
• TPSA: 93.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.89
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-4-[4-(5,7-difluoro-3-methyl-2-oxobenzimidazol-1-yl)phenyl]butanoic acid?

The IUPAC name of (2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-4-[4-(5,7-difluoro-3-methyl-2-oxobenzimidazol-1-yl)phenyl]butanoic acid (CID 170341839) is (2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-4-[4-(5,7-difluoro-3-methyl-2-oxobenzimidazol-1-yl)phenyl]butanoic acid.

What is the SMILES notation for (2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-4-[4-(5,7-difluoro-3-methyl-2-oxobenzimidazol-1-yl)phenyl]butanoic acid?

The canonical SMILES for (2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-4-[4-(5,7-difluoro-3-methyl-2-oxobenzimidazol-1-yl)phenyl]butanoic acid is Cn1c(=O)n(-c2ccc(CC[C@H](NC(=O)c3c(F)cccc3Cl)C(=O)O)cc2)c2c(F)cc(F)cc21.

What is the InChIKey of (2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-4-[4-(5,7-difluoro-3-methyl-2-oxobenzimidazol-1-yl)phenyl]butanoic acid?

The InChIKey is XVRYVSLNRBWXGE-IBGZPJMESA-N. The full InChI is InChI=1S/C25H19ClF3N3O4/c1-31-20-12-14(27)11-18(29)22(20)32(25(31)36)15-8-5-13(6-9-15)7-10-19(24(34)35)30-23(33)21-16(26)3-2-4-17(21)28/h2-6,8-9,11-12,19H,7,10H2,1H3,(H,30,33)(H,34,35)/t19-/m0/s1.

What are the key properties of (2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-4-[4-(5,7-difluoro-3-methyl-2-oxobenzimidazol-1-yl)phenyl]butanoic acid?

(2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-4-[4-(5,7-difluoro-3-methyl-2-oxobenzimidazol-1-yl)phenyl]butanoic acid has a molecular weight of 517.89 g/mol, XLogP of 4.22, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-4-[4-(5,7-difluoro-3-methyl-2-oxobenzimidazol-1-yl)phenyl]butanoic acid is sourced from PubChem (CID 170341839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).