3-[(4-chlorophenyl)methyl]-N-(3-hydroxypropyl)-5-(methylamino)-2-[[3-(trifluoromethoxy)phenyl]methyl]imidazole-4-carboxamide

C23H24ClF3N4O3 — CID 130445353

About 3-[(4-chlorophenyl)methyl]-N-(3-hydroxypropyl)-5-(methylamino)-2-[[3-(trifluoromethoxy)phenyl]methyl]imidazole-4-carboxamide

3-[(4-chlorophenyl)methyl]-N-(3-hydroxypropyl)-5-(methylamino)-2-[[3-(trifluoromethoxy)phenyl]methyl]imidazole-4-carboxamide (PubChem CID 130445353) has the molecular formula C23H24ClF3N4O3 and a molecular weight of 496.92 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methyl]-N-(3-hydroxypropyl)-5-(methylamino)-2-[[3-(trifluoromethoxy)phenyl]methyl]imidazole-4-carboxamide.

Molecular Properties

• Compound Name: 3-[(4-chlorophenyl)methyl]-N-(3-hydroxypropyl)-5-(methylamino)-2-[[3-(trifluoromethoxy)phenyl]methyl]imidazole-4-carboxamide
• PubChem CID: 130445353
• Molecular Formula: C23H24ClF3N4O3
• Molecular Weight: 496.92 g/mol
• Exact Mass: 496.15
• IUPAC Name: 3-[(4-chlorophenyl)methyl]-N-(3-hydroxypropyl)-5-(methylamino)-2-[[3-(trifluoromethoxy)phenyl]methyl]imidazole-4-carboxamide
• SMILES: CNc1nc(Cc2cccc(OC(F)(F)F)c2)n(Cc2ccc(Cl)cc2)c1C(=O)NCCCO
• InChI: InChI=1S/C23H24ClF3N4O3/c1-28-21-20(22(33)29-10-3-11-32)31(14-15-6-8-17(24)9-7-15)19(30-21)13-16-4-2-5-18(12-16)34-23(25,26)27/h2,4-9,12,28,32H,3,10-11,13-14H2,1H3,(H,29,33)
• InChIKey: UIXBPLIKJPKQBB-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 88.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.92
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methyl]-N-(3-hydroxypropyl)-5-(methylamino)-2-[[3-(trifluoromethoxy)phenyl]methyl]imidazole-4-carboxamide?

The IUPAC name of 3-[(4-chlorophenyl)methyl]-N-(3-hydroxypropyl)-5-(methylamino)-2-[[3-(trifluoromethoxy)phenyl]methyl]imidazole-4-carboxamide (CID 130445353) is 3-[(4-chlorophenyl)methyl]-N-(3-hydroxypropyl)-5-(methylamino)-2-[[3-(trifluoromethoxy)phenyl]methyl]imidazole-4-carboxamide.

What is the SMILES notation for 3-[(4-chlorophenyl)methyl]-N-(3-hydroxypropyl)-5-(methylamino)-2-[[3-(trifluoromethoxy)phenyl]methyl]imidazole-4-carboxamide?

The canonical SMILES for 3-[(4-chlorophenyl)methyl]-N-(3-hydroxypropyl)-5-(methylamino)-2-[[3-(trifluoromethoxy)phenyl]methyl]imidazole-4-carboxamide is CNc1nc(Cc2cccc(OC(F)(F)F)c2)n(Cc2ccc(Cl)cc2)c1C(=O)NCCCO.

What is the InChIKey of 3-[(4-chlorophenyl)methyl]-N-(3-hydroxypropyl)-5-(methylamino)-2-[[3-(trifluoromethoxy)phenyl]methyl]imidazole-4-carboxamide?

The InChIKey is UIXBPLIKJPKQBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClF3N4O3/c1-28-21-20(22(33)29-10-3-11-32)31(14-15-6-8-17(24)9-7-15)19(30-21)13-16-4-2-5-18(12-16)34-23(25,26)27/h2,4-9,12,28,32H,3,10-11,13-14H2,1H3,(H,29,33).

What are the key properties of 3-[(4-chlorophenyl)methyl]-N-(3-hydroxypropyl)-5-(methylamino)-2-[[3-(trifluoromethoxy)phenyl]methyl]imidazole-4-carboxamide?

3-[(4-chlorophenyl)methyl]-N-(3-hydroxypropyl)-5-(methylamino)-2-[[3-(trifluoromethoxy)phenyl]methyl]imidazole-4-carboxamide has a molecular weight of 496.92 g/mol, XLogP of 4.23, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-chlorophenyl)methyl]-N-(3-hydroxypropyl)-5-(methylamino)-2-[[3-(trifluoromethoxy)phenyl]methyl]imidazole-4-carboxamide is sourced from PubChem (CID 130445353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).