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

C32H32ClF6N5O3 — CID 118310511

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

N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-2-[2-[4-(trifluoromethoxy)anilino]-1-[(1R,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]oxyacetamide (PubChem CID 118310511) has the molecular formula C32H32ClF6N5O3 and a molecular weight of 684.08 g/mol. Its IUPAC name is N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-2-[2-[4-(trifluoromethoxy)anilino]-1-[(1R,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]oxyacetamide.

Molecular Properties

• Compound Name: N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-2-[2-[4-(trifluoromethoxy)anilino]-1-[(1R,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]oxyacetamide
• PubChem CID: 118310511
• Molecular Formula: C32H32ClF6N5O3
• Molecular Weight: 684.08 g/mol
• Exact Mass: 683.21
• IUPAC Name: N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-2-[2-[4-(trifluoromethoxy)anilino]-1-[(1R,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]oxyacetamide
• SMILES: C[C@@H]1C[C@@H](n2c(Nc3ccc(OC(F)(F)F)cc3)nc3cc(OCC(=O)NCc4ncc(C(F)(F)F)cc4Cl)ccc32)CC(C)(C)C1
• InChI: InChI=1S/C32H32ClF6N5O3/c1-18-10-21(14-30(2,3)13-18)44-27-9-8-23(46-17-28(45)41-16-26-24(33)11-19(15-40-26)31(34,35)36)12-25(27)43-29(44)42-20-4-6-22(7-5-20)47-32(37,38)39/h4-9,11-12,15,18,21H,10,13-14,16-17H2,1-3H3,(H,41,45)(H,42,43)/t18-,21-/m1/s1
• InChIKey: FIHIIWCCNZNBIB-WIYYLYMNSA-N
• XLogP: 8.83
• TPSA: 90.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.08
LogP ≤ 5	8.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-2-[2-[4-(trifluoromethoxy)anilino]-1-[(1R,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]oxyacetamide (CID 118310511) is N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-2-[2-[4-(trifluoromethoxy)anilino]-1-[(1R,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]oxyacetamide.

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

The canonical SMILES for N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-2-[2-[4-(trifluoromethoxy)anilino]-1-[(1R,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]oxyacetamide is C[C@@H]1C[C@@H](n2c(Nc3ccc(OC(F)(F)F)cc3)nc3cc(OCC(=O)NCc4ncc(C(F)(F)F)cc4Cl)ccc32)CC(C)(C)C1.

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

The InChIKey is FIHIIWCCNZNBIB-WIYYLYMNSA-N. The full InChI is InChI=1S/C32H32ClF6N5O3/c1-18-10-21(14-30(2,3)13-18)44-27-9-8-23(46-17-28(45)41-16-26-24(33)11-19(15-40-26)31(34,35)36)12-25(27)43-29(44)42-20-4-6-22(7-5-20)47-32(37,38)39/h4-9,11-12,15,18,21H,10,13-14,16-17H2,1-3H3,(H,41,45)(H,42,43)/t18-,21-/m1/s1.

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

N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-2-[2-[4-(trifluoromethoxy)anilino]-1-[(1R,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]oxyacetamide has a molecular weight of 684.08 g/mol, XLogP of 8.83, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-2-[2-[4-(trifluoromethoxy)anilino]-1-[(1R,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]oxyacetamide is sourced from PubChem (CID 118310511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).