N-[2-acetamido-2-[3-(trifluoromethyl)phenyl]propyl]-2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetamide

C25H24ClF6N5O4 — CID 56848557

About N-[2-acetamido-2-[3-(trifluoromethyl)phenyl]propyl]-2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetamide

N-[2-acetamido-2-[3-(trifluoromethyl)phenyl]propyl]-2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetamide (PubChem CID 56848557) has the molecular formula C25H24ClF6N5O4 and a molecular weight of 607.94 g/mol. Its IUPAC name is N-[2-acetamido-2-[3-(trifluoromethyl)phenyl]propyl]-2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetamide.

Molecular Properties

• Compound Name: N-[2-acetamido-2-[3-(trifluoromethyl)phenyl]propyl]-2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetamide
• PubChem CID: 56848557
• Molecular Formula: C25H24ClF6N5O4
• Molecular Weight: 607.94 g/mol
• Exact Mass: 607.14
• IUPAC Name: N-[2-acetamido-2-[3-(trifluoromethyl)phenyl]propyl]-2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetamide
• SMILES: CC(=O)NC(C)(CNC(=O)Cn1nc(-c2ccc(Cl)cc2)n(C[C@H](O)C(F)(F)F)c1=O)c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C25H24ClF6N5O4/c1-14(38)34-23(2,16-4-3-5-17(10-16)24(27,28)29)13-33-20(40)12-37-22(41)36(11-19(39)25(30,31)32)21(35-37)15-6-8-18(26)9-7-15/h3-10,19,39H,11-13H2,1-2H3,(H,33,40)(H,34,38)/t19-,23?/m0/s1
• InChIKey: KUFVZYHBXXBBDC-HSTJUUNISA-N
• XLogP: 3.47
• TPSA: 118.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.94
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-acetamido-2-[3-(trifluoromethyl)phenyl]propyl]-2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetamide?

The IUPAC name of N-[2-acetamido-2-[3-(trifluoromethyl)phenyl]propyl]-2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetamide (CID 56848557) is N-[2-acetamido-2-[3-(trifluoromethyl)phenyl]propyl]-2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetamide.

What is the SMILES notation for N-[2-acetamido-2-[3-(trifluoromethyl)phenyl]propyl]-2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetamide?

The canonical SMILES for N-[2-acetamido-2-[3-(trifluoromethyl)phenyl]propyl]-2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetamide is CC(=O)NC(C)(CNC(=O)Cn1nc(-c2ccc(Cl)cc2)n(C[C@H](O)C(F)(F)F)c1=O)c1cccc(C(F)(F)F)c1.

What is the InChIKey of N-[2-acetamido-2-[3-(trifluoromethyl)phenyl]propyl]-2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetamide?

The InChIKey is KUFVZYHBXXBBDC-HSTJUUNISA-N. The full InChI is InChI=1S/C25H24ClF6N5O4/c1-14(38)34-23(2,16-4-3-5-17(10-16)24(27,28)29)13-33-20(40)12-37-22(41)36(11-19(39)25(30,31)32)21(35-37)15-6-8-18(26)9-7-15/h3-10,19,39H,11-13H2,1-2H3,(H,33,40)(H,34,38)/t19-,23?/m0/s1.

What are the key properties of N-[2-acetamido-2-[3-(trifluoromethyl)phenyl]propyl]-2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetamide?

N-[2-acetamido-2-[3-(trifluoromethyl)phenyl]propyl]-2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetamide has a molecular weight of 607.94 g/mol, XLogP of 3.47, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-acetamido-2-[3-(trifluoromethyl)phenyl]propyl]-2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetamide is sourced from PubChem (CID 56848557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).