3-[3-(4-benzylpiperidin-1-yl)propyl]-5,5-bis(4-fluorophenyl)-2-methylimidazol-4-one

C31H33F2N3O — CID 142917248

IUPAC3-[3-(4-benzylpiperidin-1-yl)propyl]-5,5-bis(4-fluorophenyl)-2-methylimidazol-4-one
SMILESCC1=NC(c2ccc(F)cc2)(c2ccc(F)cc2)C(=O)N1CCCN1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C31H33F2N3O/c1-23-34-31(26-8-12-28(32)13-9-26,27-10-14-29(33)15-11-27)30(37)36(23)19-5-18-35-20-16-25(17-21-35)22-24-6-3-2-4-7-24/h2-4,6-15,25H,5,16-22H2,1H3
InChIKeyBQKLSPXAXDVQHB-UHFFFAOYSA-N
MW501.62 g/mol
LogP5.81
Rot. Bonds8

About 3-[3-(4-benzylpiperidin-1-yl)propyl]-5,5-bis(4-fluorophenyl)-2-methylimidazol-4-one

3-[3-(4-benzylpiperidin-1-yl)propyl]-5,5-bis(4-fluorophenyl)-2-methylimidazol-4-one (PubChem CID 142917248) has the molecular formula C31H33F2N3O and a molecular weight of 501.62 g/mol. Its IUPAC name is 3-[3-(4-benzylpiperidin-1-yl)propyl]-5,5-bis(4-fluorophenyl)-2-methylimidazol-4-one.

Molecular Properties

Compound Name3-[3-(4-benzylpiperidin-1-yl)propyl]-5,5-bis(4-fluorophenyl)-2-methylimidazol-4-one
PubChem CID142917248
Molecular FormulaC31H33F2N3O
Molecular Weight501.62 g/mol
Exact Mass501.26
IUPAC Name3-[3-(4-benzylpiperidin-1-yl)propyl]-5,5-bis(4-fluorophenyl)-2-methylimidazol-4-one
SMILESCC1=NC(c2ccc(F)cc2)(c2ccc(F)cc2)C(=O)N1CCCN1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C31H33F2N3O/c1-23-34-31(26-8-12-28(32)13-9-26,27-10-14-29(33)15-11-27)30(37)36(23)19-5-18-35-20-16-25(17-21-35)22-24-6-3-2-4-7-24/h2-4,6-15,25H,5,16-22H2,1H3
InChIKeyBQKLSPXAXDVQHB-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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Related Compounds

2-amino-4-cyclohexyl-1-(3,5-difluorobenzyl)-4-phenyl-1H-imidazol-5(4H)-one
CID 16050834
2-Amino-5,5-diphenyl-3-(2-phenylbutyl)imidazol-4-one
CID 44530662
2,2-diphenyl-7-(2,2,2-trifluoroethyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-one
CID 164675215
7,7-Dimethyl-2,2-diphenyl-9-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one
CID 164675443
5-Ethyl-2,5-diphenyl-1-(2-phenylethyl)-1,5-dihydro-4H-imidazol-4-one
CID 387713
2,5-Dimethyl-5-phenyl-1-(2-phenylethyl)-1,5-dihydro-4H-imidazol-4-one
CID 387714
1-[4-[(4-Fluorophenyl)-phenylmethyl]piperazin-1-yl]-2-phenylbutan-1-one
CID 24720743
5,5-Bis(4-fluorophenyl)-2-methyl-3-[[1-(2-phenylethyl)azetidin-3-yl]methyl]imidazol-4-one
CID 9985540
5,5-Bis(4-fluorophenyl)-2-methyl-3-(pyrrolidin-3-ylmethyl)imidazol-4-one
CID 10028237
3-[[1-[3-(4-Tert-butylphenyl)-2-methylpropyl]piperidin-4-yl]methyl]-5,5-bis(4-fluorophenyl)-2-methylimidazol-4-one
CID 10053788
5,5-Bis(4-fluorophenyl)-2-methyl-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]imidazol-4-one
CID 10054089
5,5-Bis(4-fluorophenyl)-2-methyl-3-[[1-(2-phenylethyl)piperidin-4-yl]methyl]imidazol-4-one
CID 10054334

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-benzylpiperidin-1-yl)propyl]-5,5-bis(4-fluorophenyl)-2-methylimidazol-4-one?
The IUPAC name of 3-[3-(4-benzylpiperidin-1-yl)propyl]-5,5-bis(4-fluorophenyl)-2-methylimidazol-4-one (CID 142917248) is 3-[3-(4-benzylpiperidin-1-yl)propyl]-5,5-bis(4-fluorophenyl)-2-methylimidazol-4-one.
What is the SMILES notation for 3-[3-(4-benzylpiperidin-1-yl)propyl]-5,5-bis(4-fluorophenyl)-2-methylimidazol-4-one?
The canonical SMILES for 3-[3-(4-benzylpiperidin-1-yl)propyl]-5,5-bis(4-fluorophenyl)-2-methylimidazol-4-one is CC1=NC(c2ccc(F)cc2)(c2ccc(F)cc2)C(=O)N1CCCN1CCC(Cc2ccccc2)CC1.
What is the InChIKey of 3-[3-(4-benzylpiperidin-1-yl)propyl]-5,5-bis(4-fluorophenyl)-2-methylimidazol-4-one?
The InChIKey is BQKLSPXAXDVQHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F2N3O/c1-23-34-31(26-8-12-28(32)13-9-26,27-10-14-29(33)15-11-27)30(37)36(23)19-5-18-35-20-16-25(17-21-35)22-24-6-3-2-4-7-24/h2-4,6-15,25H,5,16-22H2,1H3.
What are the key properties of 3-[3-(4-benzylpiperidin-1-yl)propyl]-5,5-bis(4-fluorophenyl)-2-methylimidazol-4-one?
3-[3-(4-benzylpiperidin-1-yl)propyl]-5,5-bis(4-fluorophenyl)-2-methylimidazol-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 3-[3-(4-benzylpiperidin-1-yl)propyl]-5,5-bis(4-fluorophenyl)-2-methylimidazol-4-one is sourced from PubChem (CID 142917248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).