5-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-2-(4-chloro-3-pyridinyl)-N-(1-formylpyrrolidin-3-yl)-1,2,4-triazole-3-carboxamide

C25H22Cl2F3N9O4 — CID 155071669

About 5-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-2-(4-chloro-3-pyridinyl)-N-(1-formylpyrrolidin-3-yl)-1,2,4-triazole-3-carboxamide

5-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-2-(4-chloro-3-pyridinyl)-N-(1-formylpyrrolidin-3-yl)-1,2,4-triazole-3-carboxamide (PubChem CID 155071669) has the molecular formula C25H22Cl2F3N9O4 and a molecular weight of 640.41 g/mol. Its IUPAC name is 5-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-2-(4-chloro-3-pyridinyl)-N-(1-formylpyrrolidin-3-yl)-1,2,4-triazole-3-carboxamide.

Molecular Properties

• Compound Name: 5-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-2-(4-chloro-3-pyridinyl)-N-(1-formylpyrrolidin-3-yl)-1,2,4-triazole-3-carboxamide
• PubChem CID: 155071669
• Molecular Formula: C25H22Cl2F3N9O4
• Molecular Weight: 640.41 g/mol
• Exact Mass: 639.11
• IUPAC Name: 5-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-2-(4-chloro-3-pyridinyl)-N-(1-formylpyrrolidin-3-yl)-1,2,4-triazole-3-carboxamide
• SMILES: O=CN1CCC(NC(=O)c2nc(Cn3nc(-c4ccc(Cl)cc4)n(CC(O)C(F)(F)F)c3=O)nn2-c2cnccc2Cl)C1
• InChI: InChI=1S/C25H22Cl2F3N9O4/c26-15-3-1-14(2-4-15)21-35-38(24(43)37(21)11-19(41)25(28,29)30)12-20-33-22(23(42)32-16-6-8-36(10-16)13-40)39(34-20)18-9-31-7-5-17(18)27/h1-5,7,9,13,16,19,41H,6,8,10-12H2,(H,32,42)
• InChIKey: FQMVSGIKHNVHBB-UHFFFAOYSA-N
• XLogP: 1.93
• TPSA: 153.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.41
LogP ≤ 5	1.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-2-(4-chloro-3-pyridinyl)-N-(1-formylpyrrolidin-3-yl)-1,2,4-triazole-3-carboxamide?

The IUPAC name of 5-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-2-(4-chloro-3-pyridinyl)-N-(1-formylpyrrolidin-3-yl)-1,2,4-triazole-3-carboxamide (CID 155071669) is 5-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-2-(4-chloro-3-pyridinyl)-N-(1-formylpyrrolidin-3-yl)-1,2,4-triazole-3-carboxamide.

What is the SMILES notation for 5-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-2-(4-chloro-3-pyridinyl)-N-(1-formylpyrrolidin-3-yl)-1,2,4-triazole-3-carboxamide?

The canonical SMILES for 5-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-2-(4-chloro-3-pyridinyl)-N-(1-formylpyrrolidin-3-yl)-1,2,4-triazole-3-carboxamide is O=CN1CCC(NC(=O)c2nc(Cn3nc(-c4ccc(Cl)cc4)n(CC(O)C(F)(F)F)c3=O)nn2-c2cnccc2Cl)C1.

What is the InChIKey of 5-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-2-(4-chloro-3-pyridinyl)-N-(1-formylpyrrolidin-3-yl)-1,2,4-triazole-3-carboxamide?

The InChIKey is FQMVSGIKHNVHBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22Cl2F3N9O4/c26-15-3-1-14(2-4-15)21-35-38(24(43)37(21)11-19(41)25(28,29)30)12-20-33-22(23(42)32-16-6-8-36(10-16)13-40)39(34-20)18-9-31-7-5-17(18)27/h1-5,7,9,13,16,19,41H,6,8,10-12H2,(H,32,42).

What are the key properties of 5-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-2-(4-chloro-3-pyridinyl)-N-(1-formylpyrrolidin-3-yl)-1,2,4-triazole-3-carboxamide?

5-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-2-(4-chloro-3-pyridinyl)-N-(1-formylpyrrolidin-3-yl)-1,2,4-triazole-3-carboxamide has a molecular weight of 640.41 g/mol, XLogP of 1.93, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-2-(4-chloro-3-pyridinyl)-N-(1-formylpyrrolidin-3-yl)-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 155071669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).