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

C24H25ClF6N4O2 — CID 142981522

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

3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-butoxy-N-[(2-chlorophenyl)methyl]-N-methyl-1,2-dihydrotriazole-5-carboxamide (PubChem CID 142981522) has the molecular formula C24H25ClF6N4O2 and a molecular weight of 550.93 g/mol. Its IUPAC name is 3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-butoxy-N-[(2-chlorophenyl)methyl]-N-methyl-1,2-dihydrotriazole-5-carboxamide.

Molecular Properties

• Compound Name: 3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-butoxy-N-[(2-chlorophenyl)methyl]-N-methyl-1,2-dihydrotriazole-5-carboxamide
• PubChem CID: 142981522
• Molecular Formula: C24H25ClF6N4O2
• Molecular Weight: 550.93 g/mol
• Exact Mass: 550.16
• IUPAC Name: 3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-butoxy-N-[(2-chlorophenyl)methyl]-N-methyl-1,2-dihydrotriazole-5-carboxamide
• SMILES: CCCCOC1=C(C(=O)N(C)Cc2ccccc2Cl)NNN1Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C24H25ClF6N4O2/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/h5-8,10-12,32-33H,3-4,9,13-14H2,1-2H3
• InChIKey: WPJJJTLGYJJOJX-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 56.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.93
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	2
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 3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-butoxy-N-[(2-chlorophenyl)methyl]-N-methyl-1,2-dihydrotriazole-5-carboxamide?

The IUPAC name of 3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-butoxy-N-[(2-chlorophenyl)methyl]-N-methyl-1,2-dihydrotriazole-5-carboxamide (CID 142981522) is 3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-butoxy-N-[(2-chlorophenyl)methyl]-N-methyl-1,2-dihydrotriazole-5-carboxamide.

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

The canonical SMILES for 3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-butoxy-N-[(2-chlorophenyl)methyl]-N-methyl-1,2-dihydrotriazole-5-carboxamide is CCCCOC1=C(C(=O)N(C)Cc2ccccc2Cl)NNN1Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1.

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

The InChIKey is WPJJJTLGYJJOJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClF6N4O2/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/h5-8,10-12,32-33H,3-4,9,13-14H2,1-2H3.

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

3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-butoxy-N-[(2-chlorophenyl)methyl]-N-methyl-1,2-dihydrotriazole-5-carboxamide has a molecular weight of 550.93 g/mol, XLogP of 5.85, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-butoxy-N-[(2-chlorophenyl)methyl]-N-methyl-1,2-dihydrotriazole-5-carboxamide is sourced from PubChem (CID 142981522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).