3-hydroxy-4-[2-(5-methyl-2-pyrimidin-2-yl-1,2,4-triazol-3-yl)hydrazinyl]-N-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxamide

C25H19F3N8O2 — CID 162564475

About 3-hydroxy-4-[2-(5-methyl-2-pyrimidin-2-yl-1,2,4-triazol-3-yl)hydrazinyl]-N-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxamide

3-hydroxy-4-[2-(5-methyl-2-pyrimidin-2-yl-1,2,4-triazol-3-yl)hydrazinyl]-N-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxamide (PubChem CID 162564475) has the molecular formula C25H19F3N8O2 and a molecular weight of 520.48 g/mol. Its IUPAC name is 3-hydroxy-4-[2-(5-methyl-2-pyrimidin-2-yl-1,2,4-triazol-3-yl)hydrazinyl]-N-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxamide.

Molecular Properties

• Compound Name: 3-hydroxy-4-[2-(5-methyl-2-pyrimidin-2-yl-1,2,4-triazol-3-yl)hydrazinyl]-N-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxamide
• PubChem CID: 162564475
• Molecular Formula: C25H19F3N8O2
• Molecular Weight: 520.48 g/mol
• Exact Mass: 520.16
• IUPAC Name: 3-hydroxy-4-[2-(5-methyl-2-pyrimidin-2-yl-1,2,4-triazol-3-yl)hydrazinyl]-N-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxamide
• SMILES: Cc1nc(NNc2c(O)c(C(=O)Nc3ccc(C(F)(F)F)cc3)cc3ccccc23)n(-c2ncccn2)n1
• InChI: InChI=1S/C25H19F3N8O2/c1-14-31-24(36(35-14)23-29-11-4-12-30-23)34-33-20-18-6-3-2-5-15(18)13-19(21(20)37)22(38)32-17-9-7-16(8-10-17)25(26,27)28/h2-13,33,37H,1H3,(H,32,38)(H,31,34,35)
• InChIKey: MJYDQHPQZODGAL-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 129.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.48
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-[2-(5-methyl-2-pyrimidin-2-yl-1,2,4-triazol-3-yl)hydrazinyl]-N-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxamide?

The IUPAC name of 3-hydroxy-4-[2-(5-methyl-2-pyrimidin-2-yl-1,2,4-triazol-3-yl)hydrazinyl]-N-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxamide (CID 162564475) is 3-hydroxy-4-[2-(5-methyl-2-pyrimidin-2-yl-1,2,4-triazol-3-yl)hydrazinyl]-N-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxamide.

What is the SMILES notation for 3-hydroxy-4-[2-(5-methyl-2-pyrimidin-2-yl-1,2,4-triazol-3-yl)hydrazinyl]-N-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxamide?

The canonical SMILES for 3-hydroxy-4-[2-(5-methyl-2-pyrimidin-2-yl-1,2,4-triazol-3-yl)hydrazinyl]-N-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxamide is Cc1nc(NNc2c(O)c(C(=O)Nc3ccc(C(F)(F)F)cc3)cc3ccccc23)n(-c2ncccn2)n1.

What is the InChIKey of 3-hydroxy-4-[2-(5-methyl-2-pyrimidin-2-yl-1,2,4-triazol-3-yl)hydrazinyl]-N-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxamide?

The InChIKey is MJYDQHPQZODGAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F3N8O2/c1-14-31-24(36(35-14)23-29-11-4-12-30-23)34-33-20-18-6-3-2-5-15(18)13-19(21(20)37)22(38)32-17-9-7-16(8-10-17)25(26,27)28/h2-13,33,37H,1H3,(H,32,38)(H,31,34,35).

What are the key properties of 3-hydroxy-4-[2-(5-methyl-2-pyrimidin-2-yl-1,2,4-triazol-3-yl)hydrazinyl]-N-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxamide?

3-hydroxy-4-[2-(5-methyl-2-pyrimidin-2-yl-1,2,4-triazol-3-yl)hydrazinyl]-N-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxamide has a molecular weight of 520.48 g/mol, XLogP of 4.93, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-hydroxy-4-[2-(5-methyl-2-pyrimidin-2-yl-1,2,4-triazol-3-yl)hydrazinyl]-N-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxamide is sourced from PubChem (CID 162564475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).