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

C31H31F2N3O3 — CID 10394433

IUPAC3-[3-[4-(1,3-benzodioxol-5-yl)piperidin-1-yl]propyl]-5-(3-fluorophenyl)-5-(4-fluorophenyl)-2-methylimidazol-4-one
SMILESCC1=NC(c2ccc(F)cc2)(c2cccc(F)c2)C(=O)N1CCCN1CCC(c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C31H31F2N3O3/c1-21-34-31(24-7-9-26(32)10-8-24,25-4-2-5-27(33)19-25)30(37)36(21)15-3-14-35-16-12-22(13-17-35)23-6-11-28-29(18-23)39-20-38-28/h2,4-11,18-19,22H,3,12-17,20H2,1H3
InChIKeyXBUPIXOSVYMKAT-UHFFFAOYSA-N
MW531.60 g/mol
LogP5.47
Rot. Bonds7

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

3-[3-[4-(1,3-benzodioxol-5-yl)piperidin-1-yl]propyl]-5-(3-fluorophenyl)-5-(4-fluorophenyl)-2-methylimidazol-4-one (PubChem CID 10394433) has the molecular formula C31H31F2N3O3 and a molecular weight of 531.60 g/mol. Its IUPAC name is 3-[3-[4-(1,3-benzodioxol-5-yl)piperidin-1-yl]propyl]-5-(3-fluorophenyl)-5-(4-fluorophenyl)-2-methylimidazol-4-one.

Molecular Properties

Compound Name3-[3-[4-(1,3-benzodioxol-5-yl)piperidin-1-yl]propyl]-5-(3-fluorophenyl)-5-(4-fluorophenyl)-2-methylimidazol-4-one
PubChem CID10394433
Molecular FormulaC31H31F2N3O3
Molecular Weight531.60 g/mol
Exact Mass531.23
IUPAC Name3-[3-[4-(1,3-benzodioxol-5-yl)piperidin-1-yl]propyl]-5-(3-fluorophenyl)-5-(4-fluorophenyl)-2-methylimidazol-4-one
SMILESCC1=NC(c2ccc(F)cc2)(c2cccc(F)c2)C(=O)N1CCCN1CCC(c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C31H31F2N3O3/c1-21-34-31(24-7-9-26(32)10-8-24,25-4-2-5-27(33)19-25)30(37)36(21)15-3-14-35-16-12-22(13-17-35)23-6-11-28-29(18-23)39-20-38-28/h2,4-11,18-19,22H,3,12-17,20H2,1H3
InChIKeyXBUPIXOSVYMKAT-UHFFFAOYSA-N
XLogP5.47
TPSA54.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.60
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-Amino-3-[3-(1,3-benzodioxol-5-yl)propyl]-5-(4-fluorophenyl)-5-[(4-methoxyphenyl)methyl]imidazol-4-one;2,2,2-trifluoroacetic acid
CID 44530232
4-[(2H-1,3-Benzodioxol-5-YL)methyl]-3-(4-fluorophenyl)-1-(4-methylcyclohexyl)piperazine-2,5-dione
CID 3502730
(6S)-4-[3-(1,3-benzodioxol-5-yl)propanoyl]-6-(2-phenylethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one
CID 122600644
(3S)-4-(1,3-benzodioxol-5-ylmethyl)-3-(4-fluorophenyl)-1-(4-methylcyclohexyl)piperazine-2,5-dione
CID 92193698
3-[[1-[3-(1,3-Benzodioxol-5-yl)-2-methylpropyl]piperidin-4-yl]methyl]-5,5-bis(4-fluorophenyl)-2-methylimidazol-4-one
CID 10460423
2-Amino-5-[3-(1,3-benzodioxol-5-yl)phenyl]-3-methyl-5-phenylimidazol-4-one;2,2,2-trifluoroacetic acid
CID 25063604
(5R)-3-[3-[4-(1,3-benzodioxol-5-yl)piperidin-1-yl]propyl]-5-ethyl-5-(4-fluorophenyl)-2-methylimidazol-4-one
CID 142917279
3-[[1-[3-(1,3-Benzodioxol-5-yl)-2-methylpropyl]piperidin-4-yl]methyl]-2-ethyl-5,5-bis(4-fluorophenyl)imidazol-4-one
CID 142917393
3-[3-[4-(1,3-Benzodioxol-5-yl)piperidin-1-yl]pentyl]-5,5-bis(4-fluorophenyl)-2-propylimidazol-4-one
CID 142917403
5,5-Bis(4-fluorophenyl)-3-[3-[4-(4-methoxyphenyl)piperidin-1-yl]propyl]-2-methylimidazol-4-one
CID 142917412
(5R)-3-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidin-1-yl]propyl]-5-ethyl-5-(4-fluorophenyl)-2-methylimidazol-4-one
CID 142917465
3-[3-[4-(2,3-Dihydro-1,4-benzodioxin-6-yl)piperidin-1-yl]propyl]-5,5-bis(4-fluorophenyl)-2-methylimidazol-4-one
CID 142917495

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(1,3-benzodioxol-5-yl)piperidin-1-yl]propyl]-5-(3-fluorophenyl)-5-(4-fluorophenyl)-2-methylimidazol-4-one?
The IUPAC name of 3-[3-[4-(1,3-benzodioxol-5-yl)piperidin-1-yl]propyl]-5-(3-fluorophenyl)-5-(4-fluorophenyl)-2-methylimidazol-4-one (CID 10394433) is 3-[3-[4-(1,3-benzodioxol-5-yl)piperidin-1-yl]propyl]-5-(3-fluorophenyl)-5-(4-fluorophenyl)-2-methylimidazol-4-one.
What is the SMILES notation for 3-[3-[4-(1,3-benzodioxol-5-yl)piperidin-1-yl]propyl]-5-(3-fluorophenyl)-5-(4-fluorophenyl)-2-methylimidazol-4-one?
The canonical SMILES for 3-[3-[4-(1,3-benzodioxol-5-yl)piperidin-1-yl]propyl]-5-(3-fluorophenyl)-5-(4-fluorophenyl)-2-methylimidazol-4-one is CC1=NC(c2ccc(F)cc2)(c2cccc(F)c2)C(=O)N1CCCN1CCC(c2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 3-[3-[4-(1,3-benzodioxol-5-yl)piperidin-1-yl]propyl]-5-(3-fluorophenyl)-5-(4-fluorophenyl)-2-methylimidazol-4-one?
The InChIKey is XBUPIXOSVYMKAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F2N3O3/c1-21-34-31(24-7-9-26(32)10-8-24,25-4-2-5-27(33)19-25)30(37)36(21)15-3-14-35-16-12-22(13-17-35)23-6-11-28-29(18-23)39-20-38-28/h2,4-11,18-19,22H,3,12-17,20H2,1H3.
What are the key properties of 3-[3-[4-(1,3-benzodioxol-5-yl)piperidin-1-yl]propyl]-5-(3-fluorophenyl)-5-(4-fluorophenyl)-2-methylimidazol-4-one?
3-[3-[4-(1,3-benzodioxol-5-yl)piperidin-1-yl]propyl]-5-(3-fluorophenyl)-5-(4-fluorophenyl)-2-methylimidazol-4-one has a molecular weight of 531.60 g/mol, XLogP of 5.47, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(1,3-benzodioxol-5-yl)piperidin-1-yl]propyl]-5-(3-fluorophenyl)-5-(4-fluorophenyl)-2-methylimidazol-4-one is sourced from PubChem (CID 10394433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).