4-[4-(4-fluorophenyl)-1-(3-phenylpropyl)-5-pyridin-4-ylimidazol-2-yl]but-2-ynyl N-phenylcarbamate

C34H29FN4O2 — CID 57189382

IUPAC4-[4-(4-fluorophenyl)-1-(3-phenylpropyl)-5-pyridin-4-ylimidazol-2-yl]but-2-ynyl N-phenylcarbamate
SMILESO=C(Nc1ccccc1)OCC#CCc1nc(-c2ccc(F)cc2)c(-c2ccncc2)n1CCCc1ccccc1
InChIInChI=1S/C34H29FN4O2/c35-29-18-16-27(17-19-29)32-33(28-20-22-36-23-21-28)39(24-9-12-26-10-3-1-4-11-26)31(38-32)15-7-8-25-41-34(40)37-30-13-5-2-6-14-30/h1-6,10-11,13-14,16-23H,9,12,15,24-25H2,(H,37,40)
InChIKeyYHMMLYGVVCPRBM-UHFFFAOYSA-N
MW544.63 g/mol
LogP7.18
Rot. Bonds9

About 4-[4-(4-fluorophenyl)-1-(3-phenylpropyl)-5-pyridin-4-ylimidazol-2-yl]but-2-ynyl N-phenylcarbamate

4-[4-(4-fluorophenyl)-1-(3-phenylpropyl)-5-pyridin-4-ylimidazol-2-yl]but-2-ynyl N-phenylcarbamate (PubChem CID 57189382) has the molecular formula C34H29FN4O2 and a molecular weight of 544.63 g/mol. Its IUPAC name is 4-[4-(4-fluorophenyl)-1-(3-phenylpropyl)-5-pyridin-4-ylimidazol-2-yl]but-2-ynyl N-phenylcarbamate.

Molecular Properties

Compound Name4-[4-(4-fluorophenyl)-1-(3-phenylpropyl)-5-pyridin-4-ylimidazol-2-yl]but-2-ynyl N-phenylcarbamate
PubChem CID57189382
Molecular FormulaC34H29FN4O2
Molecular Weight544.63 g/mol
Exact Mass544.23
IUPAC Name4-[4-(4-fluorophenyl)-1-(3-phenylpropyl)-5-pyridin-4-ylimidazol-2-yl]but-2-ynyl N-phenylcarbamate
SMILESO=C(Nc1ccccc1)OCC#CCc1nc(-c2ccc(F)cc2)c(-c2ccncc2)n1CCCc1ccccc1
InChIInChI=1S/C34H29FN4O2/c35-29-18-16-27(17-19-29)32-33(28-20-22-36-23-21-28)39(24-9-12-26-10-3-1-4-11-26)31(38-32)15-7-8-25-41-34(40)37-30-13-5-2-6-14-30/h1-6,10-11,13-14,16-23H,9,12,15,24-25H2,(H,37,40)
InChIKeyYHMMLYGVVCPRBM-UHFFFAOYSA-N
XLogP7.18
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.63
LogP ≤ 57.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-fluorophenyl)-1-(3-phenylpropyl)-5-pyridin-4-ylimidazol-2-yl]but-2-ynyl N-phenylcarbamate?
The IUPAC name of 4-[4-(4-fluorophenyl)-1-(3-phenylpropyl)-5-pyridin-4-ylimidazol-2-yl]but-2-ynyl N-phenylcarbamate (CID 57189382) is 4-[4-(4-fluorophenyl)-1-(3-phenylpropyl)-5-pyridin-4-ylimidazol-2-yl]but-2-ynyl N-phenylcarbamate.
What is the SMILES notation for 4-[4-(4-fluorophenyl)-1-(3-phenylpropyl)-5-pyridin-4-ylimidazol-2-yl]but-2-ynyl N-phenylcarbamate?
The canonical SMILES for 4-[4-(4-fluorophenyl)-1-(3-phenylpropyl)-5-pyridin-4-ylimidazol-2-yl]but-2-ynyl N-phenylcarbamate is O=C(Nc1ccccc1)OCC#CCc1nc(-c2ccc(F)cc2)c(-c2ccncc2)n1CCCc1ccccc1.
What is the InChIKey of 4-[4-(4-fluorophenyl)-1-(3-phenylpropyl)-5-pyridin-4-ylimidazol-2-yl]but-2-ynyl N-phenylcarbamate?
The InChIKey is YHMMLYGVVCPRBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29FN4O2/c35-29-18-16-27(17-19-29)32-33(28-20-22-36-23-21-28)39(24-9-12-26-10-3-1-4-11-26)31(38-32)15-7-8-25-41-34(40)37-30-13-5-2-6-14-30/h1-6,10-11,13-14,16-23H,9,12,15,24-25H2,(H,37,40).
What are the key properties of 4-[4-(4-fluorophenyl)-1-(3-phenylpropyl)-5-pyridin-4-ylimidazol-2-yl]but-2-ynyl N-phenylcarbamate?
4-[4-(4-fluorophenyl)-1-(3-phenylpropyl)-5-pyridin-4-ylimidazol-2-yl]but-2-ynyl N-phenylcarbamate has a molecular weight of 544.63 g/mol, XLogP of 7.18, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-fluorophenyl)-1-(3-phenylpropyl)-5-pyridin-4-ylimidazol-2-yl]but-2-ynyl N-phenylcarbamate is sourced from PubChem (CID 57189382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).