1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-butoxy-N-[(2-chlorophenyl)methyl]-N-methyltriazole-4-carboxamide

C24H23ClF6N4O2 — CID 58673136

About 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-butoxy-N-[(2-chlorophenyl)methyl]-N-methyltriazole-4-carboxamide

1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-butoxy-N-[(2-chlorophenyl)methyl]-N-methyltriazole-4-carboxamide (PubChem CID 58673136) has the molecular formula C24H23ClF6N4O2 and a molecular weight of 548.92 g/mol. Its IUPAC name is 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-butoxy-N-[(2-chlorophenyl)methyl]-N-methyltriazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-butoxy-N-[(2-chlorophenyl)methyl]-N-methyltriazole-4-carboxamide
• PubChem CID: 58673136
• Molecular Formula: C24H23ClF6N4O2
• Molecular Weight: 548.92 g/mol
• Exact Mass: 548.14
• IUPAC Name: 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-butoxy-N-[(2-chlorophenyl)methyl]-N-methyltriazole-4-carboxamide
• SMILES: CCCCOc1c(C(=O)N(C)Cc2ccccc2Cl)nnn1Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C24H23ClF6N4O2/c1-3-4-9-37-22-20(21(36)34(2)14-16-7-5-6-8-19(16)25)32-33-35(22)13-15-10-17(23(26,27)28)12-18(11-15)24(29,30)31/h5-8,10-12H,3-4,9,13-14H2,1-2H3
• InChIKey: OAGKMMFRZUTOLY-UHFFFAOYSA-N
• XLogP: 6.47
• TPSA: 60.25 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.92
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-butoxy-N-[(2-chlorophenyl)methyl]-N-methyltriazole-4-carboxamide?

The IUPAC name of 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-butoxy-N-[(2-chlorophenyl)methyl]-N-methyltriazole-4-carboxamide (CID 58673136) is 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-butoxy-N-[(2-chlorophenyl)methyl]-N-methyltriazole-4-carboxamide.

What is the SMILES notation for 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-butoxy-N-[(2-chlorophenyl)methyl]-N-methyltriazole-4-carboxamide?

The canonical SMILES for 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-butoxy-N-[(2-chlorophenyl)methyl]-N-methyltriazole-4-carboxamide is CCCCOc1c(C(=O)N(C)Cc2ccccc2Cl)nnn1Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-butoxy-N-[(2-chlorophenyl)methyl]-N-methyltriazole-4-carboxamide?

The InChIKey is OAGKMMFRZUTOLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClF6N4O2/c1-3-4-9-37-22-20(21(36)34(2)14-16-7-5-6-8-19(16)25)32-33-35(22)13-15-10-17(23(26,27)28)12-18(11-15)24(29,30)31/h5-8,10-12H,3-4,9,13-14H2,1-2H3.

What are the key properties of 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-butoxy-N-[(2-chlorophenyl)methyl]-N-methyltriazole-4-carboxamide?

1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-butoxy-N-[(2-chlorophenyl)methyl]-N-methyltriazole-4-carboxamide has a molecular weight of 548.92 g/mol, XLogP of 6.47, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-butoxy-N-[(2-chlorophenyl)methyl]-N-methyltriazole-4-carboxamide is sourced from PubChem (CID 58673136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).