2-[1-(3,3-dimethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]oxy-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]acetamide

C31H31F6N5O3 — CID 123587963

About 2-[1-(3,3-dimethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]oxy-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]acetamide

2-[1-(3,3-dimethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]oxy-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]acetamide (PubChem CID 123587963) has the molecular formula C31H31F6N5O3 and a molecular weight of 635.61 g/mol. Its IUPAC name is 2-[1-(3,3-dimethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]oxy-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]acetamide.

Molecular Properties

• Compound Name: 2-[1-(3,3-dimethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]oxy-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]acetamide
• PubChem CID: 123587963
• Molecular Formula: C31H31F6N5O3
• Molecular Weight: 635.61 g/mol
• Exact Mass: 635.23
• IUPAC Name: 2-[1-(3,3-dimethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]oxy-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]acetamide
• SMILES: CC1(C)CCCC(n2c(Nc3ccc(OC(F)(F)F)cc3)nc3cc(OCC(=O)NCc4ncccc4C(F)(F)F)ccc32)C1
• InChI: InChI=1S/C31H31F6N5O3/c1-29(2)13-3-5-20(16-29)42-26-12-11-22(44-18-27(43)39-17-25-23(30(32,33)34)6-4-14-38-25)15-24(26)41-28(42)40-19-7-9-21(10-8-19)45-31(35,36)37/h4,6-12,14-15,20H,3,5,13,16-18H2,1-2H3,(H,39,43)(H,40,41)
• InChIKey: AUXDSQZCMIHYFS-UHFFFAOYSA-N
• XLogP: 7.93
• TPSA: 90.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.61
LogP ≤ 5	7.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,3-dimethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]oxy-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]acetamide?

The IUPAC name of 2-[1-(3,3-dimethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]oxy-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]acetamide (CID 123587963) is 2-[1-(3,3-dimethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]oxy-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]acetamide.

What is the SMILES notation for 2-[1-(3,3-dimethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]oxy-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]acetamide?

The canonical SMILES for 2-[1-(3,3-dimethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]oxy-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]acetamide is CC1(C)CCCC(n2c(Nc3ccc(OC(F)(F)F)cc3)nc3cc(OCC(=O)NCc4ncccc4C(F)(F)F)ccc32)C1.

What is the InChIKey of 2-[1-(3,3-dimethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]oxy-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]acetamide?

The InChIKey is AUXDSQZCMIHYFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F6N5O3/c1-29(2)13-3-5-20(16-29)42-26-12-11-22(44-18-27(43)39-17-25-23(30(32,33)34)6-4-14-38-25)15-24(26)41-28(42)40-19-7-9-21(10-8-19)45-31(35,36)37/h4,6-12,14-15,20H,3,5,13,16-18H2,1-2H3,(H,39,43)(H,40,41).

What are the key properties of 2-[1-(3,3-dimethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]oxy-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]acetamide?

2-[1-(3,3-dimethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]oxy-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]acetamide has a molecular weight of 635.61 g/mol, XLogP of 7.93, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(3,3-dimethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]oxy-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]acetamide is sourced from PubChem (CID 123587963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).