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

C29H37ClFN5O3 — CID 154658795

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

N-[5-chloro-4-[5-(4-ethyl-4-hydroxyhexoxy)-2-fluorophenyl]-2-pyridinyl]-5-(cyclohexylmethyl)-1H-1,2,4-triazole-3-carboxamide (PubChem CID 154658795) has the molecular formula C29H37ClFN5O3 and a molecular weight of 558.10 g/mol. Its IUPAC name is N-[5-chloro-4-[5-(4-ethyl-4-hydroxyhexoxy)-2-fluorophenyl]-2-pyridinyl]-5-(cyclohexylmethyl)-1H-1,2,4-triazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[5-chloro-4-[5-(4-ethyl-4-hydroxyhexoxy)-2-fluorophenyl]-2-pyridinyl]-5-(cyclohexylmethyl)-1H-1,2,4-triazole-3-carboxamide
• PubChem CID: 154658795
• Molecular Formula: C29H37ClFN5O3
• Molecular Weight: 558.10 g/mol
• Exact Mass: 557.26
• IUPAC Name: N-[5-chloro-4-[5-(4-ethyl-4-hydroxyhexoxy)-2-fluorophenyl]-2-pyridinyl]-5-(cyclohexylmethyl)-1H-1,2,4-triazole-3-carboxamide
• SMILES: CCC(O)(CC)CCCOc1ccc(F)c(-c2cc(NC(=O)c3n[nH]c(CC4CCCCC4)n3)ncc2Cl)c1
• InChI: InChI=1S/C29H37ClFN5O3/c1-3-29(38,4-2)13-8-14-39-20-11-12-24(31)22(16-20)21-17-25(32-18-23(21)30)34-28(37)27-33-26(35-36-27)15-19-9-6-5-7-10-19/h11-12,16-19,38H,3-10,13-15H2,1-2H3,(H,32,34,37)(H,33,35,36)
• InChIKey: UNCOYJYVKDHWLO-UHFFFAOYSA-N
• XLogP: 6.74
• TPSA: 113.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.10
LogP ≤ 5	6.74
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-[5-(4-ethyl-4-hydroxyhexoxy)-2-fluorophenyl]-2-pyridinyl]-5-(cyclohexylmethyl)-1H-1,2,4-triazole-3-carboxamide?

The IUPAC name of N-[5-chloro-4-[5-(4-ethyl-4-hydroxyhexoxy)-2-fluorophenyl]-2-pyridinyl]-5-(cyclohexylmethyl)-1H-1,2,4-triazole-3-carboxamide (CID 154658795) is N-[5-chloro-4-[5-(4-ethyl-4-hydroxyhexoxy)-2-fluorophenyl]-2-pyridinyl]-5-(cyclohexylmethyl)-1H-1,2,4-triazole-3-carboxamide.

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

The canonical SMILES for N-[5-chloro-4-[5-(4-ethyl-4-hydroxyhexoxy)-2-fluorophenyl]-2-pyridinyl]-5-(cyclohexylmethyl)-1H-1,2,4-triazole-3-carboxamide is CCC(O)(CC)CCCOc1ccc(F)c(-c2cc(NC(=O)c3n[nH]c(CC4CCCCC4)n3)ncc2Cl)c1.

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

The InChIKey is UNCOYJYVKDHWLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37ClFN5O3/c1-3-29(38,4-2)13-8-14-39-20-11-12-24(31)22(16-20)21-17-25(32-18-23(21)30)34-28(37)27-33-26(35-36-27)15-19-9-6-5-7-10-19/h11-12,16-19,38H,3-10,13-15H2,1-2H3,(H,32,34,37)(H,33,35,36).

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

N-[5-chloro-4-[5-(4-ethyl-4-hydroxyhexoxy)-2-fluorophenyl]-2-pyridinyl]-5-(cyclohexylmethyl)-1H-1,2,4-triazole-3-carboxamide has a molecular weight of 558.10 g/mol, XLogP of 6.74, 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-[5-(4-ethyl-4-hydroxyhexoxy)-2-fluorophenyl]-2-pyridinyl]-5-(cyclohexylmethyl)-1H-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 154658795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).