2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]-N-[(6-oxo-1H-pyridin-2-yl)-[3-(trifluoromethyl)phenyl]methyl]acetamide

C26H20ClF6N5O4 — CID 50996035

About 2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]-N-[(6-oxo-1H-pyridin-2-yl)-[3-(trifluoromethyl)phenyl]methyl]acetamide

2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]-N-[(6-oxo-1H-pyridin-2-yl)-[3-(trifluoromethyl)phenyl]methyl]acetamide (PubChem CID 50996035) has the molecular formula C26H20ClF6N5O4 and a molecular weight of 615.92 g/mol. Its IUPAC name is 2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]-N-[(6-oxo-1H-pyridin-2-yl)-[3-(trifluoromethyl)phenyl]methyl]acetamide.

Molecular Properties

• Compound Name: 2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]-N-[(6-oxo-1H-pyridin-2-yl)-[3-(trifluoromethyl)phenyl]methyl]acetamide
• PubChem CID: 50996035
• Molecular Formula: C26H20ClF6N5O4
• Molecular Weight: 615.92 g/mol
• Exact Mass: 615.11
• IUPAC Name: 2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]-N-[(6-oxo-1H-pyridin-2-yl)-[3-(trifluoromethyl)phenyl]methyl]acetamide
• SMILES: O=C(Cn1nc(-c2ccc(Cl)cc2)n(C[C@H](O)C(F)(F)F)c1=O)NC(c1cccc(C(F)(F)F)c1)c1cccc(=O)[nH]1
• InChI: InChI=1S/C26H20ClF6N5O4/c27-17-9-7-14(8-10-17)23-36-38(24(42)37(23)12-19(39)26(31,32)33)13-21(41)35-22(18-5-2-6-20(40)34-18)15-3-1-4-16(11-15)25(28,29)30/h1-11,19,22,39H,12-13H2,(H,34,40)(H,35,41)/t19-,22?/m0/s1
• InChIKey: QALYDRFHQQZHGJ-YDNXMHBPSA-N
• XLogP: 3.90
• TPSA: 122.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	615.92
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]-N-[(6-oxo-1H-pyridin-2-yl)-[3-(trifluoromethyl)phenyl]methyl]acetamide?

The IUPAC name of 2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]-N-[(6-oxo-1H-pyridin-2-yl)-[3-(trifluoromethyl)phenyl]methyl]acetamide (CID 50996035) is 2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]-N-[(6-oxo-1H-pyridin-2-yl)-[3-(trifluoromethyl)phenyl]methyl]acetamide.

What is the SMILES notation for 2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]-N-[(6-oxo-1H-pyridin-2-yl)-[3-(trifluoromethyl)phenyl]methyl]acetamide?

The canonical SMILES for 2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]-N-[(6-oxo-1H-pyridin-2-yl)-[3-(trifluoromethyl)phenyl]methyl]acetamide is O=C(Cn1nc(-c2ccc(Cl)cc2)n(C[C@H](O)C(F)(F)F)c1=O)NC(c1cccc(C(F)(F)F)c1)c1cccc(=O)[nH]1.

What is the InChIKey of 2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]-N-[(6-oxo-1H-pyridin-2-yl)-[3-(trifluoromethyl)phenyl]methyl]acetamide?

The InChIKey is QALYDRFHQQZHGJ-YDNXMHBPSA-N. The full InChI is InChI=1S/C26H20ClF6N5O4/c27-17-9-7-14(8-10-17)23-36-38(24(42)37(23)12-19(39)26(31,32)33)13-21(41)35-22(18-5-2-6-20(40)34-18)15-3-1-4-16(11-15)25(28,29)30/h1-11,19,22,39H,12-13H2,(H,34,40)(H,35,41)/t19-,22?/m0/s1.

What are the key properties of 2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]-N-[(6-oxo-1H-pyridin-2-yl)-[3-(trifluoromethyl)phenyl]methyl]acetamide?

2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]-N-[(6-oxo-1H-pyridin-2-yl)-[3-(trifluoromethyl)phenyl]methyl]acetamide has a molecular weight of 615.92 g/mol, XLogP of 3.90, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]-N-[(6-oxo-1H-pyridin-2-yl)-[3-(trifluoromethyl)phenyl]methyl]acetamide is sourced from PubChem (CID 50996035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).