4-[[(2S)-2-cyclohexyl-2-[5,6-difluoro-2-[4-(1,3-thiazol-2-yl)phenyl]benzimidazol-1-yl]acetyl]amino]benzoic acid

C31H26F2N4O3S — CID 126962422

About 4-[[(2S)-2-cyclohexyl-2-[5,6-difluoro-2-[4-(1,3-thiazol-2-yl)phenyl]benzimidazol-1-yl]acetyl]amino]benzoic acid

4-[[(2S)-2-cyclohexyl-2-[5,6-difluoro-2-[4-(1,3-thiazol-2-yl)phenyl]benzimidazol-1-yl]acetyl]amino]benzoic acid (PubChem CID 126962422) has the molecular formula C31H26F2N4O3S and a molecular weight of 572.64 g/mol. Its IUPAC name is 4-[[(2S)-2-cyclohexyl-2-[5,6-difluoro-2-[4-(1,3-thiazol-2-yl)phenyl]benzimidazol-1-yl]acetyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 4-[[(2S)-2-cyclohexyl-2-[5,6-difluoro-2-[4-(1,3-thiazol-2-yl)phenyl]benzimidazol-1-yl]acetyl]amino]benzoic acid
• PubChem CID: 126962422
• Molecular Formula: C31H26F2N4O3S
• Molecular Weight: 572.64 g/mol
• Exact Mass: 572.17
• IUPAC Name: 4-[[(2S)-2-cyclohexyl-2-[5,6-difluoro-2-[4-(1,3-thiazol-2-yl)phenyl]benzimidazol-1-yl]acetyl]amino]benzoic acid
• SMILES: O=C(O)c1ccc(NC(=O)[C@H](C2CCCCC2)n2c(-c3ccc(-c4nccs4)cc3)nc3cc(F)c(F)cc32)cc1
• InChI: InChI=1S/C31H26F2N4O3S/c32-23-16-25-26(17-24(23)33)37(28(36-25)19-6-8-20(9-7-19)30-34-14-15-41-30)27(18-4-2-1-3-5-18)29(38)35-22-12-10-21(11-13-22)31(39)40/h6-18,27H,1-5H2,(H,35,38)(H,39,40)/t27-/m0/s1
• InChIKey: DUGIQUVAQZHWSE-MHZLTWQESA-N
• XLogP: 7.56
• TPSA: 97.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.64
LogP ≤ 5	7.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-2-cyclohexyl-2-[5,6-difluoro-2-[4-(1,3-thiazol-2-yl)phenyl]benzimidazol-1-yl]acetyl]amino]benzoic acid?

The IUPAC name of 4-[[(2S)-2-cyclohexyl-2-[5,6-difluoro-2-[4-(1,3-thiazol-2-yl)phenyl]benzimidazol-1-yl]acetyl]amino]benzoic acid (CID 126962422) is 4-[[(2S)-2-cyclohexyl-2-[5,6-difluoro-2-[4-(1,3-thiazol-2-yl)phenyl]benzimidazol-1-yl]acetyl]amino]benzoic acid.

What is the SMILES notation for 4-[[(2S)-2-cyclohexyl-2-[5,6-difluoro-2-[4-(1,3-thiazol-2-yl)phenyl]benzimidazol-1-yl]acetyl]amino]benzoic acid?

The canonical SMILES for 4-[[(2S)-2-cyclohexyl-2-[5,6-difluoro-2-[4-(1,3-thiazol-2-yl)phenyl]benzimidazol-1-yl]acetyl]amino]benzoic acid is O=C(O)c1ccc(NC(=O)[C@H](C2CCCCC2)n2c(-c3ccc(-c4nccs4)cc3)nc3cc(F)c(F)cc32)cc1.

What is the InChIKey of 4-[[(2S)-2-cyclohexyl-2-[5,6-difluoro-2-[4-(1,3-thiazol-2-yl)phenyl]benzimidazol-1-yl]acetyl]amino]benzoic acid?

The InChIKey is DUGIQUVAQZHWSE-MHZLTWQESA-N. The full InChI is InChI=1S/C31H26F2N4O3S/c32-23-16-25-26(17-24(23)33)37(28(36-25)19-6-8-20(9-7-19)30-34-14-15-41-30)27(18-4-2-1-3-5-18)29(38)35-22-12-10-21(11-13-22)31(39)40/h6-18,27H,1-5H2,(H,35,38)(H,39,40)/t27-/m0/s1.

What are the key properties of 4-[[(2S)-2-cyclohexyl-2-[5,6-difluoro-2-[4-(1,3-thiazol-2-yl)phenyl]benzimidazol-1-yl]acetyl]amino]benzoic acid?

4-[[(2S)-2-cyclohexyl-2-[5,6-difluoro-2-[4-(1,3-thiazol-2-yl)phenyl]benzimidazol-1-yl]acetyl]amino]benzoic acid has a molecular weight of 572.64 g/mol, XLogP of 7.56, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2S)-2-cyclohexyl-2-[5,6-difluoro-2-[4-(1,3-thiazol-2-yl)phenyl]benzimidazol-1-yl]acetyl]amino]benzoic acid is sourced from PubChem (CID 126962422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).