6-[4-(4-fluorophenyl)-1-phenylmethoxycarbonyl-5-pyridin-4-ylimidazol-2-yl]hexanoic acid

C28H26FN3O4 — CID 54007508

IUPAC6-[4-(4-fluorophenyl)-1-phenylmethoxycarbonyl-5-pyridin-4-ylimidazol-2-yl]hexanoic acid
SMILESO=C(O)CCCCCc1nc(-c2ccc(F)cc2)c(-c2ccncc2)n1C(=O)OCc1ccccc1
InChIInChI=1S/C28H26FN3O4/c29-23-13-11-21(12-14-23)26-27(22-15-17-30-18-16-22)32(24(31-26)9-5-2-6-10-25(33)34)28(35)36-19-20-7-3-1-4-8-20/h1,3-4,7-8,11-18H,2,5-6,9-10,19H2,(H,33,34)
InChIKeyKPXYPHINDIZCQM-UHFFFAOYSA-N
MW487.53 g/mol
LogP6.12
Rot. Bonds10

About 6-[4-(4-fluorophenyl)-1-phenylmethoxycarbonyl-5-pyridin-4-ylimidazol-2-yl]hexanoic acid

6-[4-(4-fluorophenyl)-1-phenylmethoxycarbonyl-5-pyridin-4-ylimidazol-2-yl]hexanoic acid (PubChem CID 54007508) has the molecular formula C28H26FN3O4 and a molecular weight of 487.53 g/mol. Its IUPAC name is 6-[4-(4-fluorophenyl)-1-phenylmethoxycarbonyl-5-pyridin-4-ylimidazol-2-yl]hexanoic acid.

Molecular Properties

Compound Name6-[4-(4-fluorophenyl)-1-phenylmethoxycarbonyl-5-pyridin-4-ylimidazol-2-yl]hexanoic acid
PubChem CID54007508
Molecular FormulaC28H26FN3O4
Molecular Weight487.53 g/mol
Exact Mass487.19
IUPAC Name6-[4-(4-fluorophenyl)-1-phenylmethoxycarbonyl-5-pyridin-4-ylimidazol-2-yl]hexanoic acid
SMILESO=C(O)CCCCCc1nc(-c2ccc(F)cc2)c(-c2ccncc2)n1C(=O)OCc1ccccc1
InChIInChI=1S/C28H26FN3O4/c29-23-13-11-21(12-14-23)26-27(22-15-17-30-18-16-22)32(24(31-26)9-5-2-6-10-25(33)34)28(35)36-19-20-7-3-1-4-8-20/h1,3-4,7-8,11-18H,2,5-6,9-10,19H2,(H,33,34)
InChIKeyKPXYPHINDIZCQM-UHFFFAOYSA-N
XLogP6.12
TPSA94.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.53
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(4-fluorophenyl)-1-phenylmethoxycarbonyl-5-pyridin-4-ylimidazol-2-yl]hexanoic acid?
The IUPAC name of 6-[4-(4-fluorophenyl)-1-phenylmethoxycarbonyl-5-pyridin-4-ylimidazol-2-yl]hexanoic acid (CID 54007508) is 6-[4-(4-fluorophenyl)-1-phenylmethoxycarbonyl-5-pyridin-4-ylimidazol-2-yl]hexanoic acid.
What is the SMILES notation for 6-[4-(4-fluorophenyl)-1-phenylmethoxycarbonyl-5-pyridin-4-ylimidazol-2-yl]hexanoic acid?
The canonical SMILES for 6-[4-(4-fluorophenyl)-1-phenylmethoxycarbonyl-5-pyridin-4-ylimidazol-2-yl]hexanoic acid is O=C(O)CCCCCc1nc(-c2ccc(F)cc2)c(-c2ccncc2)n1C(=O)OCc1ccccc1.
What is the InChIKey of 6-[4-(4-fluorophenyl)-1-phenylmethoxycarbonyl-5-pyridin-4-ylimidazol-2-yl]hexanoic acid?
The InChIKey is KPXYPHINDIZCQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN3O4/c29-23-13-11-21(12-14-23)26-27(22-15-17-30-18-16-22)32(24(31-26)9-5-2-6-10-25(33)34)28(35)36-19-20-7-3-1-4-8-20/h1,3-4,7-8,11-18H,2,5-6,9-10,19H2,(H,33,34).
What are the key properties of 6-[4-(4-fluorophenyl)-1-phenylmethoxycarbonyl-5-pyridin-4-ylimidazol-2-yl]hexanoic acid?
6-[4-(4-fluorophenyl)-1-phenylmethoxycarbonyl-5-pyridin-4-ylimidazol-2-yl]hexanoic acid has a molecular weight of 487.53 g/mol, XLogP of 6.12, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(4-fluorophenyl)-1-phenylmethoxycarbonyl-5-pyridin-4-ylimidazol-2-yl]hexanoic acid is sourced from PubChem (CID 54007508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).