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-[[(2S)-5-oxopyrrolidin-2-yl]methyl]benzamide

C26H24ClF3N8O4 — CID 155071590

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-[[(2S)-5-oxopyrrolidin-2-yl]methyl]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-[[(2S)-5-oxopyrrolidin-2-yl]methyl]benzamide (PubChem CID 155071590) has the molecular formula C26H24ClF3N8O4 and a molecular weight of 604.98 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-[[(2S)-5-oxopyrrolidin-2-yl]methyl]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-[[(2S)-5-oxopyrrolidin-2-yl]methyl]benzamide
• PubChem CID: 155071590
• Molecular Formula: C26H24ClF3N8O4
• Molecular Weight: 604.98 g/mol
• Exact Mass: 604.16
• 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-[[(2S)-5-oxopyrrolidin-2-yl]methyl]benzamide
• SMILES: O=C1CC[C@@H](CNC(=O)c2ccccc2-n2cnc(Cn3nc(-c4ccc(Cl)cc4)n(C[C@H](O)C(F)(F)F)c3=O)n2)N1
• InChI: InChI=1S/C26H24ClF3N8O4/c27-16-7-5-15(6-8-16)23-35-37(25(42)36(23)12-20(39)26(28,29)30)13-21-32-14-38(34-21)19-4-2-1-3-18(19)24(41)31-11-17-9-10-22(40)33-17/h1-8,14,17,20,39H,9-13H2,(H,31,41)(H,33,40)/t17-,20-/m0/s1
• InChIKey: OXHFAVPHXGEEJK-PXNSSMCTSA-N
• XLogP: 1.93
• TPSA: 148.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.98
LogP ≤ 5	1.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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-[[(2S)-5-oxopyrrolidin-2-yl]methyl]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-[[(2S)-5-oxopyrrolidin-2-yl]methyl]benzamide (CID 155071590) 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-[[(2S)-5-oxopyrrolidin-2-yl]methyl]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-[[(2S)-5-oxopyrrolidin-2-yl]methyl]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-[[(2S)-5-oxopyrrolidin-2-yl]methyl]benzamide is O=C1CC[C@@H](CNC(=O)c2ccccc2-n2cnc(Cn3nc(-c4ccc(Cl)cc4)n(C[C@H](O)C(F)(F)F)c3=O)n2)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-[[(2S)-5-oxopyrrolidin-2-yl]methyl]benzamide?

The InChIKey is OXHFAVPHXGEEJK-PXNSSMCTSA-N. The full InChI is InChI=1S/C26H24ClF3N8O4/c27-16-7-5-15(6-8-16)23-35-37(25(42)36(23)12-20(39)26(28,29)30)13-21-32-14-38(34-21)19-4-2-1-3-18(19)24(41)31-11-17-9-10-22(40)33-17/h1-8,14,17,20,39H,9-13H2,(H,31,41)(H,33,40)/t17-,20-/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-[[(2S)-5-oxopyrrolidin-2-yl]methyl]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-[[(2S)-5-oxopyrrolidin-2-yl]methyl]benzamide has a molecular weight of 604.98 g/mol, XLogP of 1.93, 9 rotatable bonds, 3 hydrogen bond donors, and 10 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-[[(2S)-5-oxopyrrolidin-2-yl]methyl]benzamide is sourced from PubChem (CID 155071590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).