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]-5-fluoro-N-(2,2,2-trifluoroethyl)benzamide

C23H17ClF7N7O3 — CID 142564795

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]-5-fluoro-N-(2,2,2-trifluoroethyl)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]-5-fluoro-N-(2,2,2-trifluoroethyl)benzamide (PubChem CID 142564795) has the molecular formula C23H17ClF7N7O3 and a molecular weight of 607.87 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]-5-fluoro-N-(2,2,2-trifluoroethyl)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]-5-fluoro-N-(2,2,2-trifluoroethyl)benzamide
• PubChem CID: 142564795
• Molecular Formula: C23H17ClF7N7O3
• Molecular Weight: 607.87 g/mol
• Exact Mass: 607.10
• 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]-5-fluoro-N-(2,2,2-trifluoroethyl)benzamide
• SMILES: O=C(NCC(F)(F)F)c1cc(F)ccc1-n1cnc(Cn2nc(-c3ccc(Cl)cc3)n(C[C@H](O)C(F)(F)F)c2=O)n1
• InChI: InChI=1S/C23H17ClF7N7O3/c24-13-3-1-12(2-4-13)19-35-37(21(41)36(19)8-17(39)23(29,30)31)9-18-33-11-38(34-18)16-6-5-14(25)7-15(16)20(40)32-10-22(26,27)28/h1-7,11,17,39H,8-10H2,(H,32,40)/t17-/m0/s1
• InChIKey: LORPSSBWBVABIM-KRWDZBQOSA-N
• XLogP: 3.35
• TPSA: 119.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.87
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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]-5-fluoro-N-(2,2,2-trifluoroethyl)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]-5-fluoro-N-(2,2,2-trifluoroethyl)benzamide (CID 142564795) 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]-5-fluoro-N-(2,2,2-trifluoroethyl)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]-5-fluoro-N-(2,2,2-trifluoroethyl)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]-5-fluoro-N-(2,2,2-trifluoroethyl)benzamide is O=C(NCC(F)(F)F)c1cc(F)ccc1-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]-5-fluoro-N-(2,2,2-trifluoroethyl)benzamide?

The InChIKey is LORPSSBWBVABIM-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H17ClF7N7O3/c24-13-3-1-12(2-4-13)19-35-37(21(41)36(19)8-17(39)23(29,30)31)9-18-33-11-38(34-18)16-6-5-14(25)7-15(16)20(40)32-10-22(26,27)28/h1-7,11,17,39H,8-10H2,(H,32,40)/t17-/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]-5-fluoro-N-(2,2,2-trifluoroethyl)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]-5-fluoro-N-(2,2,2-trifluoroethyl)benzamide has a molecular weight of 607.87 g/mol, XLogP of 3.35, 8 rotatable bonds, 2 hydrogen bond donors, and 9 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]-5-fluoro-N-(2,2,2-trifluoroethyl)benzamide is sourced from PubChem (CID 142564795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).