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

C25H23ClF3N7O4 — CID 142564731

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

2-[3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-(oxolan-3-yl)benzamide (PubChem CID 142564731) has the molecular formula C25H23ClF3N7O4 and a molecular weight of 577.95 g/mol. Its IUPAC name is 2-[3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-(oxolan-3-yl)benzamide.

Molecular Properties

• Compound Name: 2-[3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-(oxolan-3-yl)benzamide
• PubChem CID: 142564731
• Molecular Formula: C25H23ClF3N7O4
• Molecular Weight: 577.95 g/mol
• Exact Mass: 577.15
• IUPAC Name: 2-[3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-(oxolan-3-yl)benzamide
• SMILES: O=C(NC1CCOC1)c1ccccc1-n1cnc(Cn2nc(-c3ccc(Cl)cc3)n(C[C@H](O)C(F)(F)F)c2=O)n1
• InChI: InChI=1S/C25H23ClF3N7O4/c26-16-7-5-15(6-8-16)22-33-35(24(39)34(22)11-20(37)25(27,28)29)12-21-30-14-36(32-21)19-4-2-1-3-18(19)23(38)31-17-9-10-40-13-17/h1-8,14,17,20,37H,9-13H2,(H,31,38)/t17?,20-/m0/s1
• InChIKey: UNVUPVPGSYORCJ-OZBJMMHXSA-N
• XLogP: 2.44
• TPSA: 129.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.95
LogP ≤ 5	2.44
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-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-(oxolan-3-yl)benzamide?

The IUPAC name of 2-[3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-(oxolan-3-yl)benzamide (CID 142564731) is 2-[3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-(oxolan-3-yl)benzamide.

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

The canonical SMILES for 2-[3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-(oxolan-3-yl)benzamide is O=C(NC1CCOC1)c1ccccc1-n1cnc(Cn2nc(-c3ccc(Cl)cc3)n(C[C@H](O)C(F)(F)F)c2=O)n1.

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

The InChIKey is UNVUPVPGSYORCJ-OZBJMMHXSA-N. The full InChI is InChI=1S/C25H23ClF3N7O4/c26-16-7-5-15(6-8-16)22-33-35(24(39)34(22)11-20(37)25(27,28)29)12-21-30-14-36(32-21)19-4-2-1-3-18(19)23(38)31-17-9-10-40-13-17/h1-8,14,17,20,37H,9-13H2,(H,31,38)/t17?,20-/m0/s1.

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

2-[3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-(oxolan-3-yl)benzamide has a molecular weight of 577.95 g/mol, XLogP of 2.44, 8 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-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-(oxolan-3-yl)benzamide is sourced from PubChem (CID 142564731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).