N-benzyl-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]benzamide

C28H23ClF3N7O3 — CID 155165665

About N-benzyl-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]benzamide

N-benzyl-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]benzamide (PubChem CID 155165665) has the molecular formula C28H23ClF3N7O3 and a molecular weight of 597.99 g/mol. Its IUPAC name is N-benzyl-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]benzamide.

Molecular Properties

• Compound Name: N-benzyl-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]benzamide
• PubChem CID: 155165665
• Molecular Formula: C28H23ClF3N7O3
• Molecular Weight: 597.99 g/mol
• Exact Mass: 597.15
• IUPAC Name: N-benzyl-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]benzamide
• SMILES: O=C(NCc1ccccc1)c1ccccc1-n1cnc(Cn2nc(-c3ccc(Cl)cc3)n(C[C@H](O)C(F)(F)F)c2=O)n1
• InChI: InChI=1S/C28H23ClF3N7O3/c29-20-12-10-19(11-13-20)25-36-38(27(42)37(25)15-23(40)28(30,31)32)16-24-34-17-39(35-24)22-9-5-4-8-21(22)26(41)33-14-18-6-2-1-3-7-18/h1-13,17,23,40H,14-16H2,(H,33,41)/t23-/m0/s1
• InChIKey: LGTIIWJIPUGWBN-QHCPKHFHSA-N
• XLogP: 3.85
• TPSA: 119.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.99
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-benzyl-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]benzamide?

The IUPAC name of N-benzyl-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]benzamide (CID 155165665) is N-benzyl-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]benzamide.

What is the SMILES notation for N-benzyl-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]benzamide?

The canonical SMILES for N-benzyl-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]benzamide is O=C(NCc1ccccc1)c1ccccc1-n1cnc(Cn2nc(-c3ccc(Cl)cc3)n(C[C@H](O)C(F)(F)F)c2=O)n1.

What is the InChIKey of N-benzyl-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]benzamide?

The InChIKey is LGTIIWJIPUGWBN-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H23ClF3N7O3/c29-20-12-10-19(11-13-20)25-36-38(27(42)37(25)15-23(40)28(30,31)32)16-24-34-17-39(35-24)22-9-5-4-8-21(22)26(41)33-14-18-6-2-1-3-7-18/h1-13,17,23,40H,14-16H2,(H,33,41)/t23-/m0/s1.

What are the key properties of N-benzyl-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]benzamide?

N-benzyl-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]benzamide has a molecular weight of 597.99 g/mol, XLogP of 3.85, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-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]benzamide is sourced from PubChem (CID 155165665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).