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-(2,5-difluorophenyl)benzamide

C27H19ClF5N7O3 — CID 155165702

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-(2,5-difluorophenyl)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-(2,5-difluorophenyl)benzamide (PubChem CID 155165702) has the molecular formula C27H19ClF5N7O3 and a molecular weight of 619.94 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-(2,5-difluorophenyl)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-(2,5-difluorophenyl)benzamide
• PubChem CID: 155165702
• Molecular Formula: C27H19ClF5N7O3
• Molecular Weight: 619.94 g/mol
• Exact Mass: 619.12
• 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-(2,5-difluorophenyl)benzamide
• SMILES: O=C(Nc1cc(F)ccc1F)c1ccccc1-n1cnc(Cn2nc(-c3ccc(Cl)cc3)n(C[C@H](O)C(F)(F)F)c2=O)n1
• InChI: InChI=1S/C27H19ClF5N7O3/c28-16-7-5-15(6-8-16)24-37-39(26(43)38(24)12-22(41)27(31,32)33)13-23-34-14-40(36-23)21-4-2-1-3-18(21)25(42)35-20-11-17(29)9-10-19(20)30/h1-11,14,22,41H,12-13H2,(H,35,42)/t22-/m0/s1
• InChIKey: BUWYYVLVFRNDQE-QFIPXVFZSA-N
• XLogP: 4.45
• 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	619.94
LogP ≤ 5	4.45
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-(2,5-difluorophenyl)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-(2,5-difluorophenyl)benzamide (CID 155165702) 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-(2,5-difluorophenyl)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-(2,5-difluorophenyl)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-(2,5-difluorophenyl)benzamide is O=C(Nc1cc(F)ccc1F)c1ccccc1-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-(2,5-difluorophenyl)benzamide?

The InChIKey is BUWYYVLVFRNDQE-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H19ClF5N7O3/c28-16-7-5-15(6-8-16)24-37-39(26(43)38(24)12-22(41)27(31,32)33)13-23-34-14-40(36-23)21-4-2-1-3-18(21)25(42)35-20-11-17(29)9-10-19(20)30/h1-11,14,22,41H,12-13H2,(H,35,42)/t22-/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]-N-(2,5-difluorophenyl)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-(2,5-difluorophenyl)benzamide has a molecular weight of 619.94 g/mol, XLogP of 4.45, 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-(2,5-difluorophenyl)benzamide is sourced from PubChem (CID 155165702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).