2-chloro-N-(cyclohexylmethyl)-5-[2-(1-hydroxycyclohexyl)ethynyl]-3-[[4-(trifluoromethyl)phenyl]methyl]-1,2-dihydroimidazole-4-carboxamide

C27H33ClF3N3O2 — CID 144757114

About 2-chloro-N-(cyclohexylmethyl)-5-[2-(1-hydroxycyclohexyl)ethynyl]-3-[[4-(trifluoromethyl)phenyl]methyl]-1,2-dihydroimidazole-4-carboxamide

2-chloro-N-(cyclohexylmethyl)-5-[2-(1-hydroxycyclohexyl)ethynyl]-3-[[4-(trifluoromethyl)phenyl]methyl]-1,2-dihydroimidazole-4-carboxamide (PubChem CID 144757114) has the molecular formula C27H33ClF3N3O2 and a molecular weight of 524.03 g/mol. Its IUPAC name is 2-chloro-N-(cyclohexylmethyl)-5-[2-(1-hydroxycyclohexyl)ethynyl]-3-[[4-(trifluoromethyl)phenyl]methyl]-1,2-dihydroimidazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-chloro-N-(cyclohexylmethyl)-5-[2-(1-hydroxycyclohexyl)ethynyl]-3-[[4-(trifluoromethyl)phenyl]methyl]-1,2-dihydroimidazole-4-carboxamide
• PubChem CID: 144757114
• Molecular Formula: C27H33ClF3N3O2
• Molecular Weight: 524.03 g/mol
• Exact Mass: 523.22
• IUPAC Name: 2-chloro-N-(cyclohexylmethyl)-5-[2-(1-hydroxycyclohexyl)ethynyl]-3-[[4-(trifluoromethyl)phenyl]methyl]-1,2-dihydroimidazole-4-carboxamide
• SMILES: O=C(NCC1CCCCC1)C1=C(C#CC2(O)CCCCC2)NC(Cl)N1Cc1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C27H33ClF3N3O2/c28-25-33-22(13-16-26(36)14-5-2-6-15-26)23(24(35)32-17-19-7-3-1-4-8-19)34(25)18-20-9-11-21(12-10-20)27(29,30)31/h9-12,19,25,33,36H,1-8,14-15,17-18H2,(H,32,35)
• InChIKey: KLBBIYYZWYUBPQ-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 64.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.03
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(cyclohexylmethyl)-5-[2-(1-hydroxycyclohexyl)ethynyl]-3-[[4-(trifluoromethyl)phenyl]methyl]-1,2-dihydroimidazole-4-carboxamide?

The IUPAC name of 2-chloro-N-(cyclohexylmethyl)-5-[2-(1-hydroxycyclohexyl)ethynyl]-3-[[4-(trifluoromethyl)phenyl]methyl]-1,2-dihydroimidazole-4-carboxamide (CID 144757114) is 2-chloro-N-(cyclohexylmethyl)-5-[2-(1-hydroxycyclohexyl)ethynyl]-3-[[4-(trifluoromethyl)phenyl]methyl]-1,2-dihydroimidazole-4-carboxamide.

What is the SMILES notation for 2-chloro-N-(cyclohexylmethyl)-5-[2-(1-hydroxycyclohexyl)ethynyl]-3-[[4-(trifluoromethyl)phenyl]methyl]-1,2-dihydroimidazole-4-carboxamide?

The canonical SMILES for 2-chloro-N-(cyclohexylmethyl)-5-[2-(1-hydroxycyclohexyl)ethynyl]-3-[[4-(trifluoromethyl)phenyl]methyl]-1,2-dihydroimidazole-4-carboxamide is O=C(NCC1CCCCC1)C1=C(C#CC2(O)CCCCC2)NC(Cl)N1Cc1ccc(C(F)(F)F)cc1.

What is the InChIKey of 2-chloro-N-(cyclohexylmethyl)-5-[2-(1-hydroxycyclohexyl)ethynyl]-3-[[4-(trifluoromethyl)phenyl]methyl]-1,2-dihydroimidazole-4-carboxamide?

The InChIKey is KLBBIYYZWYUBPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33ClF3N3O2/c28-25-33-22(13-16-26(36)14-5-2-6-15-26)23(24(35)32-17-19-7-3-1-4-8-19)34(25)18-20-9-11-21(12-10-20)27(29,30)31/h9-12,19,25,33,36H,1-8,14-15,17-18H2,(H,32,35).

What are the key properties of 2-chloro-N-(cyclohexylmethyl)-5-[2-(1-hydroxycyclohexyl)ethynyl]-3-[[4-(trifluoromethyl)phenyl]methyl]-1,2-dihydroimidazole-4-carboxamide?

2-chloro-N-(cyclohexylmethyl)-5-[2-(1-hydroxycyclohexyl)ethynyl]-3-[[4-(trifluoromethyl)phenyl]methyl]-1,2-dihydroimidazole-4-carboxamide has a molecular weight of 524.03 g/mol, XLogP of 5.24, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-(cyclohexylmethyl)-5-[2-(1-hydroxycyclohexyl)ethynyl]-3-[[4-(trifluoromethyl)phenyl]methyl]-1,2-dihydroimidazole-4-carboxamide is sourced from PubChem (CID 144757114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).