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

C29H30Cl2FN5O3 — CID 154658748

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

N-[5-chloro-4-[2-chloro-5-(4-ethyl-4-hydroxyhexoxy)phenyl]-2-pyridinyl]-5-[(2-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxamide (PubChem CID 154658748) has the molecular formula C29H30Cl2FN5O3 and a molecular weight of 586.50 g/mol. Its IUPAC name is N-[5-chloro-4-[2-chloro-5-(4-ethyl-4-hydroxyhexoxy)phenyl]-2-pyridinyl]-5-[(2-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[5-chloro-4-[2-chloro-5-(4-ethyl-4-hydroxyhexoxy)phenyl]-2-pyridinyl]-5-[(2-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxamide
• PubChem CID: 154658748
• Molecular Formula: C29H30Cl2FN5O3
• Molecular Weight: 586.50 g/mol
• Exact Mass: 585.17
• IUPAC Name: N-[5-chloro-4-[2-chloro-5-(4-ethyl-4-hydroxyhexoxy)phenyl]-2-pyridinyl]-5-[(2-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxamide
• SMILES: CCC(O)(CC)CCCOc1ccc(Cl)c(-c2cc(NC(=O)c3n[nH]c(Cc4ccccc4F)n3)ncc2Cl)c1
• InChI: InChI=1S/C29H30Cl2FN5O3/c1-3-29(39,4-2)12-7-13-40-19-10-11-22(30)20(15-19)21-16-25(33-17-23(21)31)35-28(38)27-34-26(36-37-27)14-18-8-5-6-9-24(18)32/h5-6,8-11,15-17,39H,3-4,7,12-14H2,1-2H3,(H,33,35,38)(H,34,36,37)
• InChIKey: MJFWLWSENJDJFE-UHFFFAOYSA-N
• XLogP: 6.87
• TPSA: 113.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.50
LogP ≤ 5	6.87
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-[5-chloro-4-[2-chloro-5-(4-ethyl-4-hydroxyhexoxy)phenyl]-2-pyridinyl]-5-[(2-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxamide?

The IUPAC name of N-[5-chloro-4-[2-chloro-5-(4-ethyl-4-hydroxyhexoxy)phenyl]-2-pyridinyl]-5-[(2-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxamide (CID 154658748) is N-[5-chloro-4-[2-chloro-5-(4-ethyl-4-hydroxyhexoxy)phenyl]-2-pyridinyl]-5-[(2-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxamide.

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

The canonical SMILES for N-[5-chloro-4-[2-chloro-5-(4-ethyl-4-hydroxyhexoxy)phenyl]-2-pyridinyl]-5-[(2-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxamide is CCC(O)(CC)CCCOc1ccc(Cl)c(-c2cc(NC(=O)c3n[nH]c(Cc4ccccc4F)n3)ncc2Cl)c1.

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

The InChIKey is MJFWLWSENJDJFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30Cl2FN5O3/c1-3-29(39,4-2)12-7-13-40-19-10-11-22(30)20(15-19)21-16-25(33-17-23(21)31)35-28(38)27-34-26(36-37-27)14-18-8-5-6-9-24(18)32/h5-6,8-11,15-17,39H,3-4,7,12-14H2,1-2H3,(H,33,35,38)(H,34,36,37).

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

N-[5-chloro-4-[2-chloro-5-(4-ethyl-4-hydroxyhexoxy)phenyl]-2-pyridinyl]-5-[(2-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxamide has a molecular weight of 586.50 g/mol, XLogP of 6.87, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-chloro-4-[2-chloro-5-(4-ethyl-4-hydroxyhexoxy)phenyl]-2-pyridinyl]-5-[(2-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 154658748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).