4-[[2-cyclohexyl-2-[5,6-difluoro-2-[(4-fluorophenyl)-hydroxymethyl]benzimidazol-1-yl]acetyl]amino]-3-methylbenzoic acid

C30H28F3N3O4 — CID 45279040

About 4-[[2-cyclohexyl-2-[5,6-difluoro-2-[(4-fluorophenyl)-hydroxymethyl]benzimidazol-1-yl]acetyl]amino]-3-methylbenzoic acid

4-[[2-cyclohexyl-2-[5,6-difluoro-2-[(4-fluorophenyl)-hydroxymethyl]benzimidazol-1-yl]acetyl]amino]-3-methylbenzoic acid (PubChem CID 45279040) has the molecular formula C30H28F3N3O4 and a molecular weight of 551.57 g/mol. Its IUPAC name is 4-[[2-cyclohexyl-2-[5,6-difluoro-2-[(4-fluorophenyl)-hydroxymethyl]benzimidazol-1-yl]acetyl]amino]-3-methylbenzoic acid.

Molecular Properties

• Compound Name: 4-[[2-cyclohexyl-2-[5,6-difluoro-2-[(4-fluorophenyl)-hydroxymethyl]benzimidazol-1-yl]acetyl]amino]-3-methylbenzoic acid
• PubChem CID: 45279040
• Molecular Formula: C30H28F3N3O4
• Molecular Weight: 551.57 g/mol
• Exact Mass: 551.20
• IUPAC Name: 4-[[2-cyclohexyl-2-[5,6-difluoro-2-[(4-fluorophenyl)-hydroxymethyl]benzimidazol-1-yl]acetyl]amino]-3-methylbenzoic acid
• SMILES: Cc1cc(C(=O)O)ccc1NC(=O)C(C1CCCCC1)n1c(C(O)c2ccc(F)cc2)nc2cc(F)c(F)cc21
• InChI: InChI=1S/C30H28F3N3O4/c1-16-13-19(30(39)40)9-12-23(16)35-29(38)26(17-5-3-2-4-6-17)36-25-15-22(33)21(32)14-24(25)34-28(36)27(37)18-7-10-20(31)11-8-18/h7-15,17,26-27,37H,2-6H2,1H3,(H,35,38)(H,39,40)
• InChIKey: VDAASKIEIUIQKV-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 104.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.57
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[[2-cyclohexyl-2-[5,6-difluoro-2-[(4-fluorophenyl)-hydroxymethyl]benzimidazol-1-yl]acetyl]amino]-3-methylbenzoic acid?

The IUPAC name of 4-[[2-cyclohexyl-2-[5,6-difluoro-2-[(4-fluorophenyl)-hydroxymethyl]benzimidazol-1-yl]acetyl]amino]-3-methylbenzoic acid (CID 45279040) is 4-[[2-cyclohexyl-2-[5,6-difluoro-2-[(4-fluorophenyl)-hydroxymethyl]benzimidazol-1-yl]acetyl]amino]-3-methylbenzoic acid.

What is the SMILES notation for 4-[[2-cyclohexyl-2-[5,6-difluoro-2-[(4-fluorophenyl)-hydroxymethyl]benzimidazol-1-yl]acetyl]amino]-3-methylbenzoic acid?

The canonical SMILES for 4-[[2-cyclohexyl-2-[5,6-difluoro-2-[(4-fluorophenyl)-hydroxymethyl]benzimidazol-1-yl]acetyl]amino]-3-methylbenzoic acid is Cc1cc(C(=O)O)ccc1NC(=O)C(C1CCCCC1)n1c(C(O)c2ccc(F)cc2)nc2cc(F)c(F)cc21.

What is the InChIKey of 4-[[2-cyclohexyl-2-[5,6-difluoro-2-[(4-fluorophenyl)-hydroxymethyl]benzimidazol-1-yl]acetyl]amino]-3-methylbenzoic acid?

The InChIKey is VDAASKIEIUIQKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F3N3O4/c1-16-13-19(30(39)40)9-12-23(16)35-29(38)26(17-5-3-2-4-6-17)36-25-15-22(33)21(32)14-24(25)34-28(36)27(37)18-7-10-20(31)11-8-18/h7-15,17,26-27,37H,2-6H2,1H3,(H,35,38)(H,39,40).

What are the key properties of 4-[[2-cyclohexyl-2-[5,6-difluoro-2-[(4-fluorophenyl)-hydroxymethyl]benzimidazol-1-yl]acetyl]amino]-3-methylbenzoic acid?

4-[[2-cyclohexyl-2-[5,6-difluoro-2-[(4-fluorophenyl)-hydroxymethyl]benzimidazol-1-yl]acetyl]amino]-3-methylbenzoic acid has a molecular weight of 551.57 g/mol, XLogP of 6.30, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-cyclohexyl-2-[5,6-difluoro-2-[(4-fluorophenyl)-hydroxymethyl]benzimidazol-1-yl]acetyl]amino]-3-methylbenzoic acid is sourced from PubChem (CID 45279040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).