5-ethyl-5-(4-fluorophenyl)-3-[[1-(3-phenylpropyl)piperidin-4-yl]methyl]-2-propylimidazol-4-one

C29H38FN3O — CID 142917310

IUPAC5-ethyl-5-(4-fluorophenyl)-3-[[1-(3-phenylpropyl)piperidin-4-yl]methyl]-2-propylimidazol-4-one
SMILESCCCC1=NC(CC)(c2ccc(F)cc2)C(=O)N1CC1CCN(CCCc2ccccc2)CC1
InChIInChI=1S/C29H38FN3O/c1-3-9-27-31-29(4-2,25-13-15-26(30)16-14-25)28(34)33(27)22-24-17-20-32(21-18-24)19-8-12-23-10-6-5-7-11-23/h5-7,10-11,13-16,24H,3-4,8-9,12,17-22H2,1-2H3
InChIKeyPVCUEWYMAVCRMV-UHFFFAOYSA-N
MW463.64 g/mol
LogP5.82
Rot. Bonds10

About 5-ethyl-5-(4-fluorophenyl)-3-[[1-(3-phenylpropyl)piperidin-4-yl]methyl]-2-propylimidazol-4-one

5-ethyl-5-(4-fluorophenyl)-3-[[1-(3-phenylpropyl)piperidin-4-yl]methyl]-2-propylimidazol-4-one (PubChem CID 142917310) has the molecular formula C29H38FN3O and a molecular weight of 463.64 g/mol. Its IUPAC name is 5-ethyl-5-(4-fluorophenyl)-3-[[1-(3-phenylpropyl)piperidin-4-yl]methyl]-2-propylimidazol-4-one.

Molecular Properties

Compound Name5-ethyl-5-(4-fluorophenyl)-3-[[1-(3-phenylpropyl)piperidin-4-yl]methyl]-2-propylimidazol-4-one
PubChem CID142917310
Molecular FormulaC29H38FN3O
Molecular Weight463.64 g/mol
Exact Mass463.30
IUPAC Name5-ethyl-5-(4-fluorophenyl)-3-[[1-(3-phenylpropyl)piperidin-4-yl]methyl]-2-propylimidazol-4-one
SMILESCCCC1=NC(CC)(c2ccc(F)cc2)C(=O)N1CC1CCN(CCCc2ccccc2)CC1
InChIInChI=1S/C29H38FN3O/c1-3-9-27-31-29(4-2,25-13-15-26(30)16-14-25)28(34)33(27)22-24-17-20-32(21-18-24)19-8-12-23-10-6-5-7-11-23/h5-7,10-11,13-16,24H,3-4,8-9,12,17-22H2,1-2H3
InChIKeyPVCUEWYMAVCRMV-UHFFFAOYSA-N
XLogP5.82
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.64
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-5-(4-fluorophenyl)-3-[[1-(3-phenylpropyl)piperidin-4-yl]methyl]-2-propylimidazol-4-one?
The IUPAC name of 5-ethyl-5-(4-fluorophenyl)-3-[[1-(3-phenylpropyl)piperidin-4-yl]methyl]-2-propylimidazol-4-one (CID 142917310) is 5-ethyl-5-(4-fluorophenyl)-3-[[1-(3-phenylpropyl)piperidin-4-yl]methyl]-2-propylimidazol-4-one.
What is the SMILES notation for 5-ethyl-5-(4-fluorophenyl)-3-[[1-(3-phenylpropyl)piperidin-4-yl]methyl]-2-propylimidazol-4-one?
The canonical SMILES for 5-ethyl-5-(4-fluorophenyl)-3-[[1-(3-phenylpropyl)piperidin-4-yl]methyl]-2-propylimidazol-4-one is CCCC1=NC(CC)(c2ccc(F)cc2)C(=O)N1CC1CCN(CCCc2ccccc2)CC1.
What is the InChIKey of 5-ethyl-5-(4-fluorophenyl)-3-[[1-(3-phenylpropyl)piperidin-4-yl]methyl]-2-propylimidazol-4-one?
The InChIKey is PVCUEWYMAVCRMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38FN3O/c1-3-9-27-31-29(4-2,25-13-15-26(30)16-14-25)28(34)33(27)22-24-17-20-32(21-18-24)19-8-12-23-10-6-5-7-11-23/h5-7,10-11,13-16,24H,3-4,8-9,12,17-22H2,1-2H3.
What are the key properties of 5-ethyl-5-(4-fluorophenyl)-3-[[1-(3-phenylpropyl)piperidin-4-yl]methyl]-2-propylimidazol-4-one?
5-ethyl-5-(4-fluorophenyl)-3-[[1-(3-phenylpropyl)piperidin-4-yl]methyl]-2-propylimidazol-4-one has a molecular weight of 463.64 g/mol, XLogP of 5.82, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-5-(4-fluorophenyl)-3-[[1-(3-phenylpropyl)piperidin-4-yl]methyl]-2-propylimidazol-4-one is sourced from PubChem (CID 142917310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).