N-(2-methylphenyl)-2-[2-[4-(trifluoromethoxy)anilino]-1-[(1R,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]oxyacetamide

C32H35F3N4O3 — CID 118310665

About N-(2-methylphenyl)-2-[2-[4-(trifluoromethoxy)anilino]-1-[(1R,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]oxyacetamide

N-(2-methylphenyl)-2-[2-[4-(trifluoromethoxy)anilino]-1-[(1R,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]oxyacetamide (PubChem CID 118310665) has the molecular formula C32H35F3N4O3 and a molecular weight of 580.65 g/mol. Its IUPAC name is N-(2-methylphenyl)-2-[2-[4-(trifluoromethoxy)anilino]-1-[(1R,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]oxyacetamide.

Molecular Properties

• Compound Name: N-(2-methylphenyl)-2-[2-[4-(trifluoromethoxy)anilino]-1-[(1R,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]oxyacetamide
• PubChem CID: 118310665
• Molecular Formula: C32H35F3N4O3
• Molecular Weight: 580.65 g/mol
• Exact Mass: 580.27
• IUPAC Name: N-(2-methylphenyl)-2-[2-[4-(trifluoromethoxy)anilino]-1-[(1R,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]oxyacetamide
• SMILES: Cc1ccccc1NC(=O)COc1ccc2c(c1)nc(Nc1ccc(OC(F)(F)F)cc1)n2[C@@H]1C[C@@H](C)CC(C)(C)C1
• InChI: InChI=1S/C32H35F3N4O3/c1-20-15-23(18-31(3,4)17-20)39-28-14-13-25(41-19-29(40)37-26-8-6-5-7-21(26)2)16-27(28)38-30(39)36-22-9-11-24(12-10-22)42-32(33,34)35/h5-14,16,20,23H,15,17-19H2,1-4H3,(H,36,38)(H,37,40)/t20-,23-/m1/s1
• InChIKey: MCAGIWLCGMHAKF-NFBKMPQASA-N
• XLogP: 8.39
• TPSA: 77.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.65
LogP ≤ 5	8.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(2-methylphenyl)-2-[2-[4-(trifluoromethoxy)anilino]-1-[(1R,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]oxyacetamide?

The IUPAC name of N-(2-methylphenyl)-2-[2-[4-(trifluoromethoxy)anilino]-1-[(1R,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]oxyacetamide (CID 118310665) is N-(2-methylphenyl)-2-[2-[4-(trifluoromethoxy)anilino]-1-[(1R,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]oxyacetamide.

What is the SMILES notation for N-(2-methylphenyl)-2-[2-[4-(trifluoromethoxy)anilino]-1-[(1R,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]oxyacetamide?

The canonical SMILES for N-(2-methylphenyl)-2-[2-[4-(trifluoromethoxy)anilino]-1-[(1R,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]oxyacetamide is Cc1ccccc1NC(=O)COc1ccc2c(c1)nc(Nc1ccc(OC(F)(F)F)cc1)n2[C@@H]1C[C@@H](C)CC(C)(C)C1.

What is the InChIKey of N-(2-methylphenyl)-2-[2-[4-(trifluoromethoxy)anilino]-1-[(1R,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]oxyacetamide?

The InChIKey is MCAGIWLCGMHAKF-NFBKMPQASA-N. The full InChI is InChI=1S/C32H35F3N4O3/c1-20-15-23(18-31(3,4)17-20)39-28-14-13-25(41-19-29(40)37-26-8-6-5-7-21(26)2)16-27(28)38-30(39)36-22-9-11-24(12-10-22)42-32(33,34)35/h5-14,16,20,23H,15,17-19H2,1-4H3,(H,36,38)(H,37,40)/t20-,23-/m1/s1.

What are the key properties of N-(2-methylphenyl)-2-[2-[4-(trifluoromethoxy)anilino]-1-[(1R,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]oxyacetamide?

N-(2-methylphenyl)-2-[2-[4-(trifluoromethoxy)anilino]-1-[(1R,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]oxyacetamide has a molecular weight of 580.65 g/mol, XLogP of 8.39, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-methylphenyl)-2-[2-[4-(trifluoromethoxy)anilino]-1-[(1R,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]oxyacetamide is sourced from PubChem (CID 118310665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).