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-[(1R,2R)-2-fluorocyclopropyl]-3-(trifluoromethyl)benzamide

C25H19ClF7N7O3 — CID 142564507

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-[(1R,2R)-2-fluorocyclopropyl]-3-(trifluoromethyl)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-[(1R,2R)-2-fluorocyclopropyl]-3-(trifluoromethyl)benzamide (PubChem CID 142564507) has the molecular formula C25H19ClF7N7O3 and a molecular weight of 633.91 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-[(1R,2R)-2-fluorocyclopropyl]-3-(trifluoromethyl)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-[(1R,2R)-2-fluorocyclopropyl]-3-(trifluoromethyl)benzamide
• PubChem CID: 142564507
• Molecular Formula: C25H19ClF7N7O3
• Molecular Weight: 633.91 g/mol
• Exact Mass: 633.11
• 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-[(1R,2R)-2-fluorocyclopropyl]-3-(trifluoromethyl)benzamide
• SMILES: O=C(N[C@@H]1C[C@H]1F)c1cccc(C(F)(F)F)c1-n1cnc(Cn2nc(-c3ccc(Cl)cc3)n(C[C@H](O)C(F)(F)F)c2=O)n1
• InChI: InChI=1S/C25H19ClF7N7O3/c26-13-6-4-12(5-7-13)21-37-39(23(43)38(21)9-18(41)25(31,32)33)10-19-34-11-40(36-19)20-14(22(42)35-17-8-16(17)27)2-1-3-15(20)24(28,29)30/h1-7,11,16-18,41H,8-10H2,(H,35,42)/t16-,17-,18+/m1/s1
• InChIKey: KGHZIPRYVXHFTL-KURKYZTESA-N
• XLogP: 3.78
• TPSA: 119.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	633.91
LogP ≤ 5	3.78
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]-N-[(1R,2R)-2-fluorocyclopropyl]-3-(trifluoromethyl)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-[(1R,2R)-2-fluorocyclopropyl]-3-(trifluoromethyl)benzamide (CID 142564507) 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-[(1R,2R)-2-fluorocyclopropyl]-3-(trifluoromethyl)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-[(1R,2R)-2-fluorocyclopropyl]-3-(trifluoromethyl)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-[(1R,2R)-2-fluorocyclopropyl]-3-(trifluoromethyl)benzamide is O=C(N[C@@H]1C[C@H]1F)c1cccc(C(F)(F)F)c1-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-[(1R,2R)-2-fluorocyclopropyl]-3-(trifluoromethyl)benzamide?

The InChIKey is KGHZIPRYVXHFTL-KURKYZTESA-N. The full InChI is InChI=1S/C25H19ClF7N7O3/c26-13-6-4-12(5-7-13)21-37-39(23(43)38(21)9-18(41)25(31,32)33)10-19-34-11-40(36-19)20-14(22(42)35-17-8-16(17)27)2-1-3-15(20)24(28,29)30/h1-7,11,16-18,41H,8-10H2,(H,35,42)/t16-,17-,18+/m1/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-[(1R,2R)-2-fluorocyclopropyl]-3-(trifluoromethyl)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-[(1R,2R)-2-fluorocyclopropyl]-3-(trifluoromethyl)benzamide has a molecular weight of 633.91 g/mol, XLogP of 3.78, 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]-N-[(1R,2R)-2-fluorocyclopropyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 142564507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).