N-[5-(3-methyl-2-pyridinyl)-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-4-(3-oxononyl)benzamide

C31H32F3N5O3 — CID 158482336

About N-[5-(3-methyl-2-pyridinyl)-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-4-(3-oxononyl)benzamide

N-[5-(3-methyl-2-pyridinyl)-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-4-(3-oxononyl)benzamide (PubChem CID 158482336) has the molecular formula C31H32F3N5O3 and a molecular weight of 579.62 g/mol. Its IUPAC name is N-[5-(3-methyl-2-pyridinyl)-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-4-(3-oxononyl)benzamide.

Molecular Properties

• Compound Name: N-[5-(3-methyl-2-pyridinyl)-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-4-(3-oxononyl)benzamide
• PubChem CID: 158482336
• Molecular Formula: C31H32F3N5O3
• Molecular Weight: 579.62 g/mol
• Exact Mass: 579.25
• IUPAC Name: N-[5-(3-methyl-2-pyridinyl)-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-4-(3-oxononyl)benzamide
• SMILES: CCCCCCC(=O)CCc1ccc(C(=O)Nc2nc(-c3ncccc3C)nn2-c2ccc(OC(F)(F)F)cc2)cc1
• InChI: InChI=1S/C31H32F3N5O3/c1-3-4-5-6-9-25(40)17-12-22-10-13-23(14-11-22)29(41)37-30-36-28(27-21(2)8-7-20-35-27)38-39(30)24-15-18-26(19-16-24)42-31(32,33)34/h7-8,10-11,13-16,18-20H,3-6,9,12,17H2,1-2H3,(H,36,37,38,41)
• InChIKey: VNLQBVPUJSPPSP-UHFFFAOYSA-N
• XLogP: 7.26
• TPSA: 99.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.62
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-(3-methyl-2-pyridinyl)-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-4-(3-oxononyl)benzamide?

The IUPAC name of N-[5-(3-methyl-2-pyridinyl)-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-4-(3-oxononyl)benzamide (CID 158482336) is N-[5-(3-methyl-2-pyridinyl)-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-4-(3-oxononyl)benzamide.

What is the SMILES notation for N-[5-(3-methyl-2-pyridinyl)-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-4-(3-oxononyl)benzamide?

The canonical SMILES for N-[5-(3-methyl-2-pyridinyl)-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-4-(3-oxononyl)benzamide is CCCCCCC(=O)CCc1ccc(C(=O)Nc2nc(-c3ncccc3C)nn2-c2ccc(OC(F)(F)F)cc2)cc1.

What is the InChIKey of N-[5-(3-methyl-2-pyridinyl)-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-4-(3-oxononyl)benzamide?

The InChIKey is VNLQBVPUJSPPSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F3N5O3/c1-3-4-5-6-9-25(40)17-12-22-10-13-23(14-11-22)29(41)37-30-36-28(27-21(2)8-7-20-35-27)38-39(30)24-15-18-26(19-16-24)42-31(32,33)34/h7-8,10-11,13-16,18-20H,3-6,9,12,17H2,1-2H3,(H,36,37,38,41).

What are the key properties of N-[5-(3-methyl-2-pyridinyl)-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-4-(3-oxononyl)benzamide?

N-[5-(3-methyl-2-pyridinyl)-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-4-(3-oxononyl)benzamide has a molecular weight of 579.62 g/mol, XLogP of 7.26, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(3-methyl-2-pyridinyl)-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-4-(3-oxononyl)benzamide is sourced from PubChem (CID 158482336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).