5,5-bis(4-fluorophenyl)-2-methyl-3-[[1-(3-phenylpropyl)piperidin-4-yl]methyl]imidazol-4-one

C31H33F2N3O — CID 10054547

IUPAC5,5-bis(4-fluorophenyl)-2-methyl-3-[[1-(3-phenylpropyl)piperidin-4-yl]methyl]imidazol-4-one
SMILESCC1=NC(c2ccc(F)cc2)(c2ccc(F)cc2)C(=O)N1CC1CCN(CCCc2ccccc2)CC1
InChIInChI=1S/C31H33F2N3O/c1-23-34-31(26-9-13-28(32)14-10-26,27-11-15-29(33)16-12-27)30(37)36(23)22-25-17-20-35(21-18-25)19-5-8-24-6-3-2-4-7-24/h2-4,6-7,9-16,25H,5,8,17-22H2,1H3
InChIKeyCLSDZZZNRCCZGU-UHFFFAOYSA-N
MW501.62 g/mol
LogP5.81
Rot. Bonds8

About 5,5-bis(4-fluorophenyl)-2-methyl-3-[[1-(3-phenylpropyl)piperidin-4-yl]methyl]imidazol-4-one

5,5-bis(4-fluorophenyl)-2-methyl-3-[[1-(3-phenylpropyl)piperidin-4-yl]methyl]imidazol-4-one (PubChem CID 10054547) has the molecular formula C31H33F2N3O and a molecular weight of 501.62 g/mol. Its IUPAC name is 5,5-bis(4-fluorophenyl)-2-methyl-3-[[1-(3-phenylpropyl)piperidin-4-yl]methyl]imidazol-4-one.

Molecular Properties

Compound Name5,5-bis(4-fluorophenyl)-2-methyl-3-[[1-(3-phenylpropyl)piperidin-4-yl]methyl]imidazol-4-one
PubChem CID10054547
Molecular FormulaC31H33F2N3O
Molecular Weight501.62 g/mol
Exact Mass501.26
IUPAC Name5,5-bis(4-fluorophenyl)-2-methyl-3-[[1-(3-phenylpropyl)piperidin-4-yl]methyl]imidazol-4-one
SMILESCC1=NC(c2ccc(F)cc2)(c2ccc(F)cc2)C(=O)N1CC1CCN(CCCc2ccccc2)CC1
InChIInChI=1S/C31H33F2N3O/c1-23-34-31(26-9-13-28(32)14-10-26,27-11-15-29(33)16-12-27)30(37)36(23)22-25-17-20-35(21-18-25)19-5-8-24-6-3-2-4-7-24/h2-4,6-7,9-16,25H,5,8,17-22H2,1H3
InChIKeyCLSDZZZNRCCZGU-UHFFFAOYSA-N
XLogP5.81
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.62
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5,5-bis(4-fluorophenyl)-2-methyl-3-[[1-(3-phenylpropyl)piperidin-4-yl]methyl]imidazol-4-one?
The IUPAC name of 5,5-bis(4-fluorophenyl)-2-methyl-3-[[1-(3-phenylpropyl)piperidin-4-yl]methyl]imidazol-4-one (CID 10054547) is 5,5-bis(4-fluorophenyl)-2-methyl-3-[[1-(3-phenylpropyl)piperidin-4-yl]methyl]imidazol-4-one.
What is the SMILES notation for 5,5-bis(4-fluorophenyl)-2-methyl-3-[[1-(3-phenylpropyl)piperidin-4-yl]methyl]imidazol-4-one?
The canonical SMILES for 5,5-bis(4-fluorophenyl)-2-methyl-3-[[1-(3-phenylpropyl)piperidin-4-yl]methyl]imidazol-4-one is CC1=NC(c2ccc(F)cc2)(c2ccc(F)cc2)C(=O)N1CC1CCN(CCCc2ccccc2)CC1.
What is the InChIKey of 5,5-bis(4-fluorophenyl)-2-methyl-3-[[1-(3-phenylpropyl)piperidin-4-yl]methyl]imidazol-4-one?
The InChIKey is CLSDZZZNRCCZGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F2N3O/c1-23-34-31(26-9-13-28(32)14-10-26,27-11-15-29(33)16-12-27)30(37)36(23)22-25-17-20-35(21-18-25)19-5-8-24-6-3-2-4-7-24/h2-4,6-7,9-16,25H,5,8,17-22H2,1H3.
What are the key properties of 5,5-bis(4-fluorophenyl)-2-methyl-3-[[1-(3-phenylpropyl)piperidin-4-yl]methyl]imidazol-4-one?
5,5-bis(4-fluorophenyl)-2-methyl-3-[[1-(3-phenylpropyl)piperidin-4-yl]methyl]imidazol-4-one has a molecular weight of 501.62 g/mol, XLogP of 5.81, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-bis(4-fluorophenyl)-2-methyl-3-[[1-(3-phenylpropyl)piperidin-4-yl]methyl]imidazol-4-one is sourced from PubChem (CID 10054547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).