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

C30H28ClF2N3O3 — CID 91057660

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

3-[4-[acetyl-[1-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]cyclohexyl]amino]phenyl]propanoic acid (PubChem CID 91057660) has the molecular formula C30H28ClF2N3O3 and a molecular weight of 552.02 g/mol. Its IUPAC name is 3-[4-[acetyl-[1-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]cyclohexyl]amino]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-[acetyl-[1-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]cyclohexyl]amino]phenyl]propanoic acid
• PubChem CID: 91057660
• Molecular Formula: C30H28ClF2N3O3
• Molecular Weight: 552.02 g/mol
• Exact Mass: 551.18
• IUPAC Name: 3-[4-[acetyl-[1-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]cyclohexyl]amino]phenyl]propanoic acid
• SMILES: CC(=O)N(c1ccc(CCC(=O)O)cc1)C1(n2c(-c3ccc(Cl)cc3)nc3cc(F)c(F)cc32)CCCCC1
• InChI: InChI=1S/C30H28ClF2N3O3/c1-19(37)35(23-12-5-20(6-13-23)7-14-28(38)39)30(15-3-2-4-16-30)36-27-18-25(33)24(32)17-26(27)34-29(36)21-8-10-22(31)11-9-21/h5-6,8-13,17-18H,2-4,7,14-16H2,1H3,(H,38,39)
• InChIKey: QWINZXPCPVFCQR-UHFFFAOYSA-N
• XLogP: 7.32
• TPSA: 75.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.02
LogP ≤ 5	7.32
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]phenyl]propanoic acid?

The IUPAC name of 3-[4-[acetyl-[1-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]cyclohexyl]amino]phenyl]propanoic acid (CID 91057660) is 3-[4-[acetyl-[1-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]cyclohexyl]amino]phenyl]propanoic acid.

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

The canonical SMILES for 3-[4-[acetyl-[1-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]cyclohexyl]amino]phenyl]propanoic acid is CC(=O)N(c1ccc(CCC(=O)O)cc1)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]phenyl]propanoic acid?

The InChIKey is QWINZXPCPVFCQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClF2N3O3/c1-19(37)35(23-12-5-20(6-13-23)7-14-28(38)39)30(15-3-2-4-16-30)36-27-18-25(33)24(32)17-26(27)34-29(36)21-8-10-22(31)11-9-21/h5-6,8-13,17-18H,2-4,7,14-16H2,1H3,(H,38,39).

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

3-[4-[acetyl-[1-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]cyclohexyl]amino]phenyl]propanoic acid has a molecular weight of 552.02 g/mol, XLogP of 7.32, 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]phenyl]propanoic acid is sourced from PubChem (CID 91057660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).