3-[4-[acetyl-[1-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]cyclohexyl]amino]-3-fluorophenyl]propanoic acid

C30H27ClF3N3O3 — CID 90691009

About 3-[4-[acetyl-[1-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]cyclohexyl]amino]-3-fluorophenyl]propanoic acid

3-[4-[acetyl-[1-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]cyclohexyl]amino]-3-fluorophenyl]propanoic acid (PubChem CID 90691009) has the molecular formula C30H27ClF3N3O3 and a molecular weight of 570.01 g/mol. Its IUPAC name is 3-[4-[acetyl-[1-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]cyclohexyl]amino]-3-fluorophenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-[acetyl-[1-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]cyclohexyl]amino]-3-fluorophenyl]propanoic acid
• PubChem CID: 90691009
• Molecular Formula: C30H27ClF3N3O3
• Molecular Weight: 570.01 g/mol
• Exact Mass: 569.17
• IUPAC Name: 3-[4-[acetyl-[1-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]cyclohexyl]amino]-3-fluorophenyl]propanoic acid
• SMILES: CC(=O)N(c1ccc(CCC(=O)O)cc1F)C1(n2c(-c3ccc(Cl)cc3)nc3cc(F)c(F)cc32)CCCCC1
• InChI: InChI=1S/C30H27ClF3N3O3/c1-18(38)36(26-11-5-19(15-24(26)34)6-12-28(39)40)30(13-3-2-4-14-30)37-27-17-23(33)22(32)16-25(27)35-29(37)20-7-9-21(31)10-8-20/h5,7-11,15-17H,2-4,6,12-14H2,1H3,(H,39,40)
• InChIKey: YRGOSFDIXUHTDT-UHFFFAOYSA-N
• XLogP: 7.46
• TPSA: 75.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.01
LogP ≤ 5	7.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[4-[acetyl-[1-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]cyclohexyl]amino]-3-fluorophenyl]propanoic acid?

The IUPAC name of 3-[4-[acetyl-[1-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]cyclohexyl]amino]-3-fluorophenyl]propanoic acid (CID 90691009) is 3-[4-[acetyl-[1-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]cyclohexyl]amino]-3-fluorophenyl]propanoic acid.

What is the SMILES notation for 3-[4-[acetyl-[1-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]cyclohexyl]amino]-3-fluorophenyl]propanoic acid?

The canonical SMILES for 3-[4-[acetyl-[1-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]cyclohexyl]amino]-3-fluorophenyl]propanoic acid is CC(=O)N(c1ccc(CCC(=O)O)cc1F)C1(n2c(-c3ccc(Cl)cc3)nc3cc(F)c(F)cc32)CCCCC1.

What is the InChIKey of 3-[4-[acetyl-[1-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]cyclohexyl]amino]-3-fluorophenyl]propanoic acid?

The InChIKey is YRGOSFDIXUHTDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27ClF3N3O3/c1-18(38)36(26-11-5-19(15-24(26)34)6-12-28(39)40)30(13-3-2-4-14-30)37-27-17-23(33)22(32)16-25(27)35-29(37)20-7-9-21(31)10-8-20/h5,7-11,15-17H,2-4,6,12-14H2,1H3,(H,39,40).

What are the key properties of 3-[4-[acetyl-[1-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]cyclohexyl]amino]-3-fluorophenyl]propanoic acid?

3-[4-[acetyl-[1-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]cyclohexyl]amino]-3-fluorophenyl]propanoic acid has a molecular weight of 570.01 g/mol, XLogP of 7.46, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[acetyl-[1-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]cyclohexyl]amino]-3-fluorophenyl]propanoic acid is sourced from PubChem (CID 90691009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).