2-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-(4-methylcyclohexyl)benzamide

C28H29ClF3N7O3 — CID 155165740

About 2-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-(4-methylcyclohexyl)benzamide

2-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-(4-methylcyclohexyl)benzamide (PubChem CID 155165740) has the molecular formula C28H29ClF3N7O3 and a molecular weight of 604.03 g/mol. Its IUPAC name is 2-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-(4-methylcyclohexyl)benzamide.

Molecular Properties

• Compound Name: 2-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-(4-methylcyclohexyl)benzamide
• PubChem CID: 155165740
• Molecular Formula: C28H29ClF3N7O3
• Molecular Weight: 604.03 g/mol
• Exact Mass: 603.20
• IUPAC Name: 2-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-(4-methylcyclohexyl)benzamide
• SMILES: CC1CCC(NC(=O)c2ccccc2-n2cnc(Cn3nc(-c4ccc(Cl)cc4)n(CC(O)C(F)(F)F)c3=O)n2)CC1
• InChI: InChI=1S/C28H29ClF3N7O3/c1-17-6-12-20(13-7-17)34-26(41)21-4-2-3-5-22(21)39-16-33-24(35-39)15-38-27(42)37(14-23(40)28(30,31)32)25(36-38)18-8-10-19(29)11-9-18/h2-5,8-11,16-17,20,23,40H,6-7,12-15H2,1H3,(H,34,41)
• InChIKey: JWMLXYMDOTXNJH-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 119.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.03
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-(4-methylcyclohexyl)benzamide?

The IUPAC name of 2-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-(4-methylcyclohexyl)benzamide (CID 155165740) is 2-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-(4-methylcyclohexyl)benzamide.

What is the SMILES notation for 2-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-(4-methylcyclohexyl)benzamide?

The canonical SMILES for 2-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-(4-methylcyclohexyl)benzamide is CC1CCC(NC(=O)c2ccccc2-n2cnc(Cn3nc(-c4ccc(Cl)cc4)n(CC(O)C(F)(F)F)c3=O)n2)CC1.

What is the InChIKey of 2-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-(4-methylcyclohexyl)benzamide?

The InChIKey is JWMLXYMDOTXNJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClF3N7O3/c1-17-6-12-20(13-7-17)34-26(41)21-4-2-3-5-22(21)39-16-33-24(35-39)15-38-27(42)37(14-23(40)28(30,31)32)25(36-38)18-8-10-19(29)11-9-18/h2-5,8-11,16-17,20,23,40H,6-7,12-15H2,1H3,(H,34,41).

What are the key properties of 2-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-(4-methylcyclohexyl)benzamide?

2-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-(4-methylcyclohexyl)benzamide has a molecular weight of 604.03 g/mol, XLogP of 4.23, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-(4-methylcyclohexyl)benzamide is sourced from PubChem (CID 155165740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).