3-[[1-(3,3-dimethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carbonyl]amino]propanoic acid

C26H29F3N4O4 — CID 123745051

About 3-[[1-(3,3-dimethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carbonyl]amino]propanoic acid

3-[[1-(3,3-dimethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carbonyl]amino]propanoic acid (PubChem CID 123745051) has the molecular formula C26H29F3N4O4 and a molecular weight of 518.54 g/mol. Its IUPAC name is 3-[[1-(3,3-dimethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[1-(3,3-dimethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carbonyl]amino]propanoic acid
• PubChem CID: 123745051
• Molecular Formula: C26H29F3N4O4
• Molecular Weight: 518.54 g/mol
• Exact Mass: 518.21
• IUPAC Name: 3-[[1-(3,3-dimethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carbonyl]amino]propanoic acid
• SMILES: CC1(C)CCCC(n2c(Nc3ccc(OC(F)(F)F)cc3)nc3cc(C(=O)NCCC(=O)O)ccc32)C1
• InChI: InChI=1S/C26H29F3N4O4/c1-25(2)12-3-4-18(15-25)33-21-10-5-16(23(36)30-13-11-22(34)35)14-20(21)32-24(33)31-17-6-8-19(9-7-17)37-26(27,28)29/h5-10,14,18H,3-4,11-13,15H2,1-2H3,(H,30,36)(H,31,32)(H,34,35)
• InChIKey: IYNADHWZACYASL-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 105.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.54
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(3,3-dimethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carbonyl]amino]propanoic acid?

The IUPAC name of 3-[[1-(3,3-dimethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carbonyl]amino]propanoic acid (CID 123745051) is 3-[[1-(3,3-dimethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carbonyl]amino]propanoic acid.

What is the SMILES notation for 3-[[1-(3,3-dimethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carbonyl]amino]propanoic acid?

The canonical SMILES for 3-[[1-(3,3-dimethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carbonyl]amino]propanoic acid is CC1(C)CCCC(n2c(Nc3ccc(OC(F)(F)F)cc3)nc3cc(C(=O)NCCC(=O)O)ccc32)C1.

What is the InChIKey of 3-[[1-(3,3-dimethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carbonyl]amino]propanoic acid?

The InChIKey is IYNADHWZACYASL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N4O4/c1-25(2)12-3-4-18(15-25)33-21-10-5-16(23(36)30-13-11-22(34)35)14-20(21)32-24(33)31-17-6-8-19(9-7-17)37-26(27,28)29/h5-10,14,18H,3-4,11-13,15H2,1-2H3,(H,30,36)(H,31,32)(H,34,35).

What are the key properties of 3-[[1-(3,3-dimethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carbonyl]amino]propanoic acid?

3-[[1-(3,3-dimethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carbonyl]amino]propanoic acid has a molecular weight of 518.54 g/mol, XLogP of 6.02, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1-(3,3-dimethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carbonyl]amino]propanoic acid is sourced from PubChem (CID 123745051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).