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-[(3-methyloxetan-3-yl)methyl]benzamide

C26H25ClF3N7O4 — CID 155071469

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-[(3-methyloxetan-3-yl)methyl]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-[(3-methyloxetan-3-yl)methyl]benzamide (PubChem CID 155071469) has the molecular formula C26H25ClF3N7O4 and a molecular weight of 591.98 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-[(3-methyloxetan-3-yl)methyl]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-[(3-methyloxetan-3-yl)methyl]benzamide
• PubChem CID: 155071469
• Molecular Formula: C26H25ClF3N7O4
• Molecular Weight: 591.98 g/mol
• Exact Mass: 591.16
• 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-[(3-methyloxetan-3-yl)methyl]benzamide
• SMILES: CC1(CNC(=O)c2ccccc2-n2cnc(Cn3nc(-c4ccc(Cl)cc4)n(CC(O)C(F)(F)F)c3=O)n2)COC1
• InChI: InChI=1S/C26H25ClF3N7O4/c1-25(13-41-14-25)12-31-23(39)18-4-2-3-5-19(18)37-15-32-21(33-37)11-36-24(40)35(10-20(38)26(28,29)30)22(34-36)16-6-8-17(27)9-7-16/h2-9,15,20,38H,10-14H2,1H3,(H,31,39)
• InChIKey: XXMIMTZNTFJZRS-UHFFFAOYSA-N
• XLogP: 2.68
• TPSA: 129.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.98
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-[(3-methyloxetan-3-yl)methyl]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-[(3-methyloxetan-3-yl)methyl]benzamide (CID 155071469) 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-[(3-methyloxetan-3-yl)methyl]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-[(3-methyloxetan-3-yl)methyl]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-[(3-methyloxetan-3-yl)methyl]benzamide is CC1(CNC(=O)c2ccccc2-n2cnc(Cn3nc(-c4ccc(Cl)cc4)n(CC(O)C(F)(F)F)c3=O)n2)COC1.

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-[(3-methyloxetan-3-yl)methyl]benzamide?

The InChIKey is XXMIMTZNTFJZRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClF3N7O4/c1-25(13-41-14-25)12-31-23(39)18-4-2-3-5-19(18)37-15-32-21(33-37)11-36-24(40)35(10-20(38)26(28,29)30)22(34-36)16-6-8-17(27)9-7-16/h2-9,15,20,38H,10-14H2,1H3,(H,31,39).

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-[(3-methyloxetan-3-yl)methyl]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-[(3-methyloxetan-3-yl)methyl]benzamide has a molecular weight of 591.98 g/mol, XLogP of 2.68, 9 rotatable bonds, 2 hydrogen bond donors, and 10 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-[(3-methyloxetan-3-yl)methyl]benzamide is sourced from PubChem (CID 155071469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).