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

C32H33F6N5O3 — CID 118310419

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

2-[2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]oxy-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]acetamide (PubChem CID 118310419) has the molecular formula C32H33F6N5O3 and a molecular weight of 649.64 g/mol. Its IUPAC name is 2-[2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]oxy-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]acetamide.

Molecular Properties

• Compound Name: 2-[2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]oxy-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]acetamide
• PubChem CID: 118310419
• Molecular Formula: C32H33F6N5O3
• Molecular Weight: 649.64 g/mol
• Exact Mass: 649.25
• IUPAC Name: 2-[2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]oxy-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]acetamide
• SMILES: C[C@H]1C[C@@H](n2c(Nc3ccc(OC(F)(F)F)cc3)nc3cc(OCC(=O)NCc4ncccc4C(F)(F)F)ccc32)CC(C)(C)C1
• InChI: InChI=1S/C32H33F6N5O3/c1-19-13-21(16-30(2,3)15-19)43-27-11-10-23(45-18-28(44)40-17-26-24(31(33,34)35)5-4-12-39-26)14-25(27)42-29(43)41-20-6-8-22(9-7-20)46-32(36,37)38/h4-12,14,19,21H,13,15-18H2,1-3H3,(H,40,44)(H,41,42)/t19-,21+/m0/s1
• InChIKey: ZIVTUSQPZICGHH-PZJWPPBQSA-N
• XLogP: 8.17
• TPSA: 90.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.64
LogP ≤ 5	8.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]oxy-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]acetamide (CID 118310419) is 2-[2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]oxy-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]acetamide.

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

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

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

The InChIKey is ZIVTUSQPZICGHH-PZJWPPBQSA-N. The full InChI is InChI=1S/C32H33F6N5O3/c1-19-13-21(16-30(2,3)15-19)43-27-11-10-23(45-18-28(44)40-17-26-24(31(33,34)35)5-4-12-39-26)14-25(27)42-29(43)41-20-6-8-22(9-7-20)46-32(36,37)38/h4-12,14,19,21H,13,15-18H2,1-3H3,(H,40,44)(H,41,42)/t19-,21+/m0/s1.

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

2-[2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]oxy-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]acetamide has a molecular weight of 649.64 g/mol, XLogP of 8.17, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]oxy-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]acetamide is sourced from PubChem (CID 118310419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).