1-cyclohexyl-3-[1-(3,3,5,5-tetramethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]urea

C31H40F3N5O2 — CID 118318539

About 1-cyclohexyl-3-[1-(3,3,5,5-tetramethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]urea

1-cyclohexyl-3-[1-(3,3,5,5-tetramethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]urea (PubChem CID 118318539) has the molecular formula C31H40F3N5O2 and a molecular weight of 571.69 g/mol. Its IUPAC name is 1-cyclohexyl-3-[1-(3,3,5,5-tetramethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]urea.

Molecular Properties

• Compound Name: 1-cyclohexyl-3-[1-(3,3,5,5-tetramethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]urea
• PubChem CID: 118318539
• Molecular Formula: C31H40F3N5O2
• Molecular Weight: 571.69 g/mol
• Exact Mass: 571.31
• IUPAC Name: 1-cyclohexyl-3-[1-(3,3,5,5-tetramethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]urea
• SMILES: CC1(C)CC(n2c(Nc3ccc(OC(F)(F)F)cc3)nc3cc(NC(=O)NC4CCCCC4)ccc32)CC(C)(C)C1
• InChI: InChI=1S/C31H40F3N5O2/c1-29(2)17-23(18-30(3,4)19-29)39-26-15-12-22(37-28(40)36-20-8-6-5-7-9-20)16-25(26)38-27(39)35-21-10-13-24(14-11-21)41-31(32,33)34/h10-16,20,23H,5-9,17-19H2,1-4H3,(H,35,38)(H2,36,37,40)
• InChIKey: YTQUZWQNCDJAFM-UHFFFAOYSA-N
• XLogP: 8.91
• TPSA: 80.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.69
LogP ≤ 5	8.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[1-(3,3,5,5-tetramethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]urea?

The IUPAC name of 1-cyclohexyl-3-[1-(3,3,5,5-tetramethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]urea (CID 118318539) is 1-cyclohexyl-3-[1-(3,3,5,5-tetramethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]urea.

What is the SMILES notation for 1-cyclohexyl-3-[1-(3,3,5,5-tetramethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]urea?

The canonical SMILES for 1-cyclohexyl-3-[1-(3,3,5,5-tetramethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]urea is CC1(C)CC(n2c(Nc3ccc(OC(F)(F)F)cc3)nc3cc(NC(=O)NC4CCCCC4)ccc32)CC(C)(C)C1.

What is the InChIKey of 1-cyclohexyl-3-[1-(3,3,5,5-tetramethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]urea?

The InChIKey is YTQUZWQNCDJAFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40F3N5O2/c1-29(2)17-23(18-30(3,4)19-29)39-26-15-12-22(37-28(40)36-20-8-6-5-7-9-20)16-25(26)38-27(39)35-21-10-13-24(14-11-21)41-31(32,33)34/h10-16,20,23H,5-9,17-19H2,1-4H3,(H,35,38)(H2,36,37,40).

What are the key properties of 1-cyclohexyl-3-[1-(3,3,5,5-tetramethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]urea?

1-cyclohexyl-3-[1-(3,3,5,5-tetramethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]urea has a molecular weight of 571.69 g/mol, XLogP of 8.91, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclohexyl-3-[1-(3,3,5,5-tetramethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]urea is sourced from PubChem (CID 118318539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).