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

C34H31FN4O2 — CID 20644662

IUPAC4-[4-(4-fluorocyclohexa-1,3-dien-1-yl)-1-(3-phenylpropyl)-5-pyridin-4-ylimidazol-2-yl]but-3-ynyl N-phenylcarbamate
SMILESO=C(Nc1ccccc1)OCCC#Cc1nc(C2=CC=C(F)CC2)c(-c2ccncc2)n1CCCc1ccccc1
InChIInChI=1S/C34H31FN4O2/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/h1-6,10-11,13-14,16,18,20-23H,8-9,12,17,19,24-25H2,(H,37,40)
InChIKeyFQUYBHMIUYRXQZ-UHFFFAOYSA-N
MW546.65 g/mol
LogP7.60
Rot. Bonds9

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

4-[4-(4-fluorocyclohexa-1,3-dien-1-yl)-1-(3-phenylpropyl)-5-pyridin-4-ylimidazol-2-yl]but-3-ynyl N-phenylcarbamate (PubChem CID 20644662) has the molecular formula C34H31FN4O2 and a molecular weight of 546.65 g/mol. Its IUPAC name is 4-[4-(4-fluorocyclohexa-1,3-dien-1-yl)-1-(3-phenylpropyl)-5-pyridin-4-ylimidazol-2-yl]but-3-ynyl N-phenylcarbamate.

Molecular Properties

Compound Name4-[4-(4-fluorocyclohexa-1,3-dien-1-yl)-1-(3-phenylpropyl)-5-pyridin-4-ylimidazol-2-yl]but-3-ynyl N-phenylcarbamate
PubChem CID20644662
Molecular FormulaC34H31FN4O2
Molecular Weight546.65 g/mol
Exact Mass546.24
IUPAC Name4-[4-(4-fluorocyclohexa-1,3-dien-1-yl)-1-(3-phenylpropyl)-5-pyridin-4-ylimidazol-2-yl]but-3-ynyl N-phenylcarbamate
SMILESO=C(Nc1ccccc1)OCCC#Cc1nc(C2=CC=C(F)CC2)c(-c2ccncc2)n1CCCc1ccccc1
InChIInChI=1S/C34H31FN4O2/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/h1-6,10-11,13-14,16,18,20-23H,8-9,12,17,19,24-25H2,(H,37,40)
InChIKeyFQUYBHMIUYRXQZ-UHFFFAOYSA-N
XLogP7.60
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.65
LogP ≤ 57.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-fluorocyclohexa-1,3-dien-1-yl)-1-(3-phenylpropyl)-5-pyridin-4-ylimidazol-2-yl]but-3-ynyl N-phenylcarbamate?
The IUPAC name of 4-[4-(4-fluorocyclohexa-1,3-dien-1-yl)-1-(3-phenylpropyl)-5-pyridin-4-ylimidazol-2-yl]but-3-ynyl N-phenylcarbamate (CID 20644662) is 4-[4-(4-fluorocyclohexa-1,3-dien-1-yl)-1-(3-phenylpropyl)-5-pyridin-4-ylimidazol-2-yl]but-3-ynyl N-phenylcarbamate.
What is the SMILES notation for 4-[4-(4-fluorocyclohexa-1,3-dien-1-yl)-1-(3-phenylpropyl)-5-pyridin-4-ylimidazol-2-yl]but-3-ynyl N-phenylcarbamate?
The canonical SMILES for 4-[4-(4-fluorocyclohexa-1,3-dien-1-yl)-1-(3-phenylpropyl)-5-pyridin-4-ylimidazol-2-yl]but-3-ynyl N-phenylcarbamate is O=C(Nc1ccccc1)OCCC#Cc1nc(C2=CC=C(F)CC2)c(-c2ccncc2)n1CCCc1ccccc1.
What is the InChIKey of 4-[4-(4-fluorocyclohexa-1,3-dien-1-yl)-1-(3-phenylpropyl)-5-pyridin-4-ylimidazol-2-yl]but-3-ynyl N-phenylcarbamate?
The InChIKey is FQUYBHMIUYRXQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31FN4O2/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/h1-6,10-11,13-14,16,18,20-23H,8-9,12,17,19,24-25H2,(H,37,40).
What are the key properties of 4-[4-(4-fluorocyclohexa-1,3-dien-1-yl)-1-(3-phenylpropyl)-5-pyridin-4-ylimidazol-2-yl]but-3-ynyl N-phenylcarbamate?
4-[4-(4-fluorocyclohexa-1,3-dien-1-yl)-1-(3-phenylpropyl)-5-pyridin-4-ylimidazol-2-yl]but-3-ynyl N-phenylcarbamate has a molecular weight of 546.65 g/mol, XLogP of 7.60, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-fluorocyclohexa-1,3-dien-1-yl)-1-(3-phenylpropyl)-5-pyridin-4-ylimidazol-2-yl]but-3-ynyl N-phenylcarbamate is sourced from PubChem (CID 20644662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).