3-chloro-2-[3-[[3-(4-chlorophenyl)-5-oxo-4-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-(1-methylcyclopropyl)benzamide

C25H22Cl2F3N7O3 — CID 142564571

About 3-chloro-2-[3-[[3-(4-chlorophenyl)-5-oxo-4-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-(1-methylcyclopropyl)benzamide

3-chloro-2-[3-[[3-(4-chlorophenyl)-5-oxo-4-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-(1-methylcyclopropyl)benzamide (PubChem CID 142564571) has the molecular formula C25H22Cl2F3N7O3 and a molecular weight of 596.40 g/mol. Its IUPAC name is 3-chloro-2-[3-[[3-(4-chlorophenyl)-5-oxo-4-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-(1-methylcyclopropyl)benzamide.

Molecular Properties

• Compound Name: 3-chloro-2-[3-[[3-(4-chlorophenyl)-5-oxo-4-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-(1-methylcyclopropyl)benzamide
• PubChem CID: 142564571
• Molecular Formula: C25H22Cl2F3N7O3
• Molecular Weight: 596.40 g/mol
• Exact Mass: 595.11
• IUPAC Name: 3-chloro-2-[3-[[3-(4-chlorophenyl)-5-oxo-4-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-(1-methylcyclopropyl)benzamide
• SMILES: CC1(NC(=O)c2cccc(Cl)c2-n2cnc(Cn3nc(-c4ccc(Cl)cc4)n(C[C@@H](O)C(F)(F)F)c3=O)n2)CC1
• InChI: InChI=1S/C25H22Cl2F3N7O3/c1-24(9-10-24)32-22(39)16-3-2-4-17(27)20(16)37-13-31-19(33-37)12-36-23(40)35(11-18(38)25(28,29)30)21(34-36)14-5-7-15(26)8-6-14/h2-8,13,18,38H,9-12H2,1H3,(H,32,39)/t18-/m1/s1
• InChIKey: XSFIRMDVYSFLOE-GOSISDBHSA-N
• XLogP: 3.85
• TPSA: 119.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.40
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[3-[[3-(4-chlorophenyl)-5-oxo-4-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-(1-methylcyclopropyl)benzamide?

The IUPAC name of 3-chloro-2-[3-[[3-(4-chlorophenyl)-5-oxo-4-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-(1-methylcyclopropyl)benzamide (CID 142564571) is 3-chloro-2-[3-[[3-(4-chlorophenyl)-5-oxo-4-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-(1-methylcyclopropyl)benzamide.

What is the SMILES notation for 3-chloro-2-[3-[[3-(4-chlorophenyl)-5-oxo-4-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-(1-methylcyclopropyl)benzamide?

The canonical SMILES for 3-chloro-2-[3-[[3-(4-chlorophenyl)-5-oxo-4-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-(1-methylcyclopropyl)benzamide is CC1(NC(=O)c2cccc(Cl)c2-n2cnc(Cn3nc(-c4ccc(Cl)cc4)n(C[C@@H](O)C(F)(F)F)c3=O)n2)CC1.

What is the InChIKey of 3-chloro-2-[3-[[3-(4-chlorophenyl)-5-oxo-4-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-(1-methylcyclopropyl)benzamide?

The InChIKey is XSFIRMDVYSFLOE-GOSISDBHSA-N. The full InChI is InChI=1S/C25H22Cl2F3N7O3/c1-24(9-10-24)32-22(39)16-3-2-4-17(27)20(16)37-13-31-19(33-37)12-36-23(40)35(11-18(38)25(28,29)30)21(34-36)14-5-7-15(26)8-6-14/h2-8,13,18,38H,9-12H2,1H3,(H,32,39)/t18-/m1/s1.

What are the key properties of 3-chloro-2-[3-[[3-(4-chlorophenyl)-5-oxo-4-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-(1-methylcyclopropyl)benzamide?

3-chloro-2-[3-[[3-(4-chlorophenyl)-5-oxo-4-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-(1-methylcyclopropyl)benzamide has a molecular weight of 596.40 g/mol, XLogP of 3.85, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-2-[3-[[3-(4-chlorophenyl)-5-oxo-4-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-(1-methylcyclopropyl)benzamide is sourced from PubChem (CID 142564571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).