N-[4-[2-chloro-3-fluoro-5-(4-hydroxy-4-methylpentoxy)phenyl]-2-pyridinyl]-5-[(2-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxamide

C27H26ClF2N5O3 — CID 154659029

About N-[4-[2-chloro-3-fluoro-5-(4-hydroxy-4-methylpentoxy)phenyl]-2-pyridinyl]-5-[(2-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxamide

N-[4-[2-chloro-3-fluoro-5-(4-hydroxy-4-methylpentoxy)phenyl]-2-pyridinyl]-5-[(2-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxamide (PubChem CID 154659029) has the molecular formula C27H26ClF2N5O3 and a molecular weight of 541.99 g/mol. Its IUPAC name is N-[4-[2-chloro-3-fluoro-5-(4-hydroxy-4-methylpentoxy)phenyl]-2-pyridinyl]-5-[(2-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-[2-chloro-3-fluoro-5-(4-hydroxy-4-methylpentoxy)phenyl]-2-pyridinyl]-5-[(2-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxamide
• PubChem CID: 154659029
• Molecular Formula: C27H26ClF2N5O3
• Molecular Weight: 541.99 g/mol
• Exact Mass: 541.17
• IUPAC Name: N-[4-[2-chloro-3-fluoro-5-(4-hydroxy-4-methylpentoxy)phenyl]-2-pyridinyl]-5-[(2-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxamide
• SMILES: CC(C)(O)CCCOc1cc(F)c(Cl)c(-c2ccnc(NC(=O)c3n[nH]c(Cc4ccccc4F)n3)c2)c1
• InChI: InChI=1S/C27H26ClF2N5O3/c1-27(2,37)9-5-11-38-18-14-19(24(28)21(30)15-18)16-8-10-31-22(12-16)33-26(36)25-32-23(34-35-25)13-17-6-3-4-7-20(17)29/h3-4,6-8,10,12,14-15,37H,5,9,11,13H2,1-2H3,(H,31,33,36)(H,32,34,35)
• InChIKey: WSULGNUWNLHBPP-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 113.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.99
LogP ≤ 5	5.57
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-[2-chloro-3-fluoro-5-(4-hydroxy-4-methylpentoxy)phenyl]-2-pyridinyl]-5-[(2-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxamide?

The IUPAC name of N-[4-[2-chloro-3-fluoro-5-(4-hydroxy-4-methylpentoxy)phenyl]-2-pyridinyl]-5-[(2-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxamide (CID 154659029) is N-[4-[2-chloro-3-fluoro-5-(4-hydroxy-4-methylpentoxy)phenyl]-2-pyridinyl]-5-[(2-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxamide.

What is the SMILES notation for N-[4-[2-chloro-3-fluoro-5-(4-hydroxy-4-methylpentoxy)phenyl]-2-pyridinyl]-5-[(2-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxamide?

The canonical SMILES for N-[4-[2-chloro-3-fluoro-5-(4-hydroxy-4-methylpentoxy)phenyl]-2-pyridinyl]-5-[(2-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxamide is CC(C)(O)CCCOc1cc(F)c(Cl)c(-c2ccnc(NC(=O)c3n[nH]c(Cc4ccccc4F)n3)c2)c1.

What is the InChIKey of N-[4-[2-chloro-3-fluoro-5-(4-hydroxy-4-methylpentoxy)phenyl]-2-pyridinyl]-5-[(2-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxamide?

The InChIKey is WSULGNUWNLHBPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClF2N5O3/c1-27(2,37)9-5-11-38-18-14-19(24(28)21(30)15-18)16-8-10-31-22(12-16)33-26(36)25-32-23(34-35-25)13-17-6-3-4-7-20(17)29/h3-4,6-8,10,12,14-15,37H,5,9,11,13H2,1-2H3,(H,31,33,36)(H,32,34,35).

What are the key properties of N-[4-[2-chloro-3-fluoro-5-(4-hydroxy-4-methylpentoxy)phenyl]-2-pyridinyl]-5-[(2-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxamide?

N-[4-[2-chloro-3-fluoro-5-(4-hydroxy-4-methylpentoxy)phenyl]-2-pyridinyl]-5-[(2-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxamide has a molecular weight of 541.99 g/mol, XLogP of 5.57, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-chloro-3-fluoro-5-(4-hydroxy-4-methylpentoxy)phenyl]-2-pyridinyl]-5-[(2-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 154659029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).