N-[4-[5-(4-ethyl-4-hydroxyhexoxy)-2-(trifluoromethyl)phenyl]-2-pyridinyl]-5-[(2-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxamide

C30H31F4N5O3 — CID 154658950

About N-[4-[5-(4-ethyl-4-hydroxyhexoxy)-2-(trifluoromethyl)phenyl]-2-pyridinyl]-5-[(2-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxamide

N-[4-[5-(4-ethyl-4-hydroxyhexoxy)-2-(trifluoromethyl)phenyl]-2-pyridinyl]-5-[(2-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxamide (PubChem CID 154658950) has the molecular formula C30H31F4N5O3 and a molecular weight of 585.60 g/mol. Its IUPAC name is N-[4-[5-(4-ethyl-4-hydroxyhexoxy)-2-(trifluoromethyl)phenyl]-2-pyridinyl]-5-[(2-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-[5-(4-ethyl-4-hydroxyhexoxy)-2-(trifluoromethyl)phenyl]-2-pyridinyl]-5-[(2-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxamide
• PubChem CID: 154658950
• Molecular Formula: C30H31F4N5O3
• Molecular Weight: 585.60 g/mol
• Exact Mass: 585.24
• IUPAC Name: N-[4-[5-(4-ethyl-4-hydroxyhexoxy)-2-(trifluoromethyl)phenyl]-2-pyridinyl]-5-[(2-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxamide
• SMILES: CCC(O)(CC)CCCOc1ccc(C(F)(F)F)c(-c2ccnc(NC(=O)c3n[nH]c(Cc4ccccc4F)n3)c2)c1
• InChI: InChI=1S/C30H31F4N5O3/c1-3-29(41,4-2)13-7-15-42-21-10-11-23(30(32,33)34)22(18-21)19-12-14-35-25(16-19)37-28(40)27-36-26(38-39-27)17-20-8-5-6-9-24(20)31/h5-6,8-12,14,16,18,41H,3-4,7,13,15,17H2,1-2H3,(H,35,37,40)(H,36,38,39)
• InChIKey: XNVWFXKMHRWUKF-UHFFFAOYSA-N
• XLogP: 6.58
• TPSA: 113.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.60
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-(4-ethyl-4-hydroxyhexoxy)-2-(trifluoromethyl)phenyl]-2-pyridinyl]-5-[(2-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxamide?

The IUPAC name of N-[4-[5-(4-ethyl-4-hydroxyhexoxy)-2-(trifluoromethyl)phenyl]-2-pyridinyl]-5-[(2-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxamide (CID 154658950) is N-[4-[5-(4-ethyl-4-hydroxyhexoxy)-2-(trifluoromethyl)phenyl]-2-pyridinyl]-5-[(2-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxamide.

What is the SMILES notation for N-[4-[5-(4-ethyl-4-hydroxyhexoxy)-2-(trifluoromethyl)phenyl]-2-pyridinyl]-5-[(2-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxamide?

The canonical SMILES for N-[4-[5-(4-ethyl-4-hydroxyhexoxy)-2-(trifluoromethyl)phenyl]-2-pyridinyl]-5-[(2-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxamide is CCC(O)(CC)CCCOc1ccc(C(F)(F)F)c(-c2ccnc(NC(=O)c3n[nH]c(Cc4ccccc4F)n3)c2)c1.

What is the InChIKey of N-[4-[5-(4-ethyl-4-hydroxyhexoxy)-2-(trifluoromethyl)phenyl]-2-pyridinyl]-5-[(2-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxamide?

The InChIKey is XNVWFXKMHRWUKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F4N5O3/c1-3-29(41,4-2)13-7-15-42-21-10-11-23(30(32,33)34)22(18-21)19-12-14-35-25(16-19)37-28(40)27-36-26(38-39-27)17-20-8-5-6-9-24(20)31/h5-6,8-12,14,16,18,41H,3-4,7,13,15,17H2,1-2H3,(H,35,37,40)(H,36,38,39).

What are the key properties of N-[4-[5-(4-ethyl-4-hydroxyhexoxy)-2-(trifluoromethyl)phenyl]-2-pyridinyl]-5-[(2-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxamide?

N-[4-[5-(4-ethyl-4-hydroxyhexoxy)-2-(trifluoromethyl)phenyl]-2-pyridinyl]-5-[(2-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxamide has a molecular weight of 585.60 g/mol, XLogP of 6.58, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[5-(4-ethyl-4-hydroxyhexoxy)-2-(trifluoromethyl)phenyl]-2-pyridinyl]-5-[(2-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 154658950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).