5-(3-fluorophenyl)-5-(4-fluorophenyl)-2-methyl-3-[3-[4-(4-methylphenoxy)piperidin-1-yl]propyl]imidazol-4-one

C31H33F2N3O2 — CID 10031970

IUPAC5-(3-fluorophenyl)-5-(4-fluorophenyl)-2-methyl-3-[3-[4-(4-methylphenoxy)piperidin-1-yl]propyl]imidazol-4-one
SMILESCC1=NC(c2ccc(F)cc2)(c2cccc(F)c2)C(=O)N1CCCN1CCC(Oc2ccc(C)cc2)CC1
InChIInChI=1S/C31H33F2N3O2/c1-22-7-13-28(14-8-22)38-29-15-19-35(20-16-29)17-4-18-36-23(2)34-31(30(36)37,24-9-11-26(32)12-10-24)25-5-3-6-27(33)21-25/h3,5-14,21,29H,4,15-20H2,1-2H3
InChIKeyOPQZYCYYIYJRLG-UHFFFAOYSA-N
MW517.62 g/mol
LogP5.71
Rot. Bonds8

About 5-(3-fluorophenyl)-5-(4-fluorophenyl)-2-methyl-3-[3-[4-(4-methylphenoxy)piperidin-1-yl]propyl]imidazol-4-one

5-(3-fluorophenyl)-5-(4-fluorophenyl)-2-methyl-3-[3-[4-(4-methylphenoxy)piperidin-1-yl]propyl]imidazol-4-one (PubChem CID 10031970) has the molecular formula C31H33F2N3O2 and a molecular weight of 517.62 g/mol. Its IUPAC name is 5-(3-fluorophenyl)-5-(4-fluorophenyl)-2-methyl-3-[3-[4-(4-methylphenoxy)piperidin-1-yl]propyl]imidazol-4-one.

Molecular Properties

Compound Name5-(3-fluorophenyl)-5-(4-fluorophenyl)-2-methyl-3-[3-[4-(4-methylphenoxy)piperidin-1-yl]propyl]imidazol-4-one
PubChem CID10031970
Molecular FormulaC31H33F2N3O2
Molecular Weight517.62 g/mol
Exact Mass517.25
IUPAC Name5-(3-fluorophenyl)-5-(4-fluorophenyl)-2-methyl-3-[3-[4-(4-methylphenoxy)piperidin-1-yl]propyl]imidazol-4-one
SMILESCC1=NC(c2ccc(F)cc2)(c2cccc(F)c2)C(=O)N1CCCN1CCC(Oc2ccc(C)cc2)CC1
InChIInChI=1S/C31H33F2N3O2/c1-22-7-13-28(14-8-22)38-29-15-19-35(20-16-29)17-4-18-36-23(2)34-31(30(36)37,24-9-11-26(32)12-10-24)25-5-3-6-27(33)21-25/h3,5-14,21,29H,4,15-20H2,1-2H3
InChIKeyOPQZYCYYIYJRLG-UHFFFAOYSA-N
XLogP5.71
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.62
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-Benzyl-4-[2-(4-ethoxyphenyl)acetyl]-1,4-diazaspiro[5.5]undecan-2-one
CID 124039843
3-[[1-[(5-Fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]piperidin-4-yl]methyl]-5,5-bis(4-fluorophenyl)-2-methylimidazol-4-one
CID 10459749
2-Amino-3-[[1-[2-(4-fluorophenoxy)acetyl]piperidin-4-yl]methyl]-5,5-diphenylimidazol-4-one
CID 57843720
2-Butyl-3-[[4-(2-fluoro-5-methoxyphenyl)phenyl]methyl]-1,3-diazaspiro[4.5]dec-1-en-4-one
CID 59138149
2-[3-[4-[(2-Butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]-4-fluorophenoxy]acetonitrile
CID 59138206
2-Benzyl-5-(3-fluoro-4-phenylmethoxyphenyl)-3-methylpyrimidin-4-one
CID 68837060
3-[2-(2,3-Difluorophenyl)-2'-ethenyl-1'-methyl-5'-oxospiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl]benzonitrile
CID 90710148
2'-Amino-2-(2-fluorophenyl)-3'-methyl-6-(3-methylphenyl)spiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one
CID 91306419
3-[2-(4-Fluorophenyl)-1',2'-dimethyl-5'-oxospiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl]benzonitrile
CID 91413201
5-[4-(1-Fluoroethoxy)-3-methylphenyl]-2,3-dimethyl-5-(3,4,5-trifluorocyclohexa-1,5-dien-1-yl)imidazol-4-one
CID 135215308
N-[(4-fluorophenyl)methyl]-N-[(2R,4S)-1-methyl-2-phenylpiperidin-4-yl]-2-[4-(2-methylpropoxy)phenyl]acetamide
CID 137520032
N-[(4-fluorophenyl)methyl]-N-[(2S,4S)-1-methyl-2-phenylpiperidin-4-yl]-2-[4-(2-methylpropoxy)phenyl]acetamide
CID 137520033

Frequently Asked Questions

What is the IUPAC name of 5-(3-fluorophenyl)-5-(4-fluorophenyl)-2-methyl-3-[3-[4-(4-methylphenoxy)piperidin-1-yl]propyl]imidazol-4-one?
The IUPAC name of 5-(3-fluorophenyl)-5-(4-fluorophenyl)-2-methyl-3-[3-[4-(4-methylphenoxy)piperidin-1-yl]propyl]imidazol-4-one (CID 10031970) is 5-(3-fluorophenyl)-5-(4-fluorophenyl)-2-methyl-3-[3-[4-(4-methylphenoxy)piperidin-1-yl]propyl]imidazol-4-one.
What is the SMILES notation for 5-(3-fluorophenyl)-5-(4-fluorophenyl)-2-methyl-3-[3-[4-(4-methylphenoxy)piperidin-1-yl]propyl]imidazol-4-one?
The canonical SMILES for 5-(3-fluorophenyl)-5-(4-fluorophenyl)-2-methyl-3-[3-[4-(4-methylphenoxy)piperidin-1-yl]propyl]imidazol-4-one is CC1=NC(c2ccc(F)cc2)(c2cccc(F)c2)C(=O)N1CCCN1CCC(Oc2ccc(C)cc2)CC1.
What is the InChIKey of 5-(3-fluorophenyl)-5-(4-fluorophenyl)-2-methyl-3-[3-[4-(4-methylphenoxy)piperidin-1-yl]propyl]imidazol-4-one?
The InChIKey is OPQZYCYYIYJRLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F2N3O2/c1-22-7-13-28(14-8-22)38-29-15-19-35(20-16-29)17-4-18-36-23(2)34-31(30(36)37,24-9-11-26(32)12-10-24)25-5-3-6-27(33)21-25/h3,5-14,21,29H,4,15-20H2,1-2H3.
What are the key properties of 5-(3-fluorophenyl)-5-(4-fluorophenyl)-2-methyl-3-[3-[4-(4-methylphenoxy)piperidin-1-yl]propyl]imidazol-4-one?
5-(3-fluorophenyl)-5-(4-fluorophenyl)-2-methyl-3-[3-[4-(4-methylphenoxy)piperidin-1-yl]propyl]imidazol-4-one has a molecular weight of 517.62 g/mol, XLogP of 5.71, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-fluorophenyl)-5-(4-fluorophenyl)-2-methyl-3-[3-[4-(4-methylphenoxy)piperidin-1-yl]propyl]imidazol-4-one is sourced from PubChem (CID 10031970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).