2-(3,4-dihydroxy-5-methoxyphenyl)-5,5-bis(4-fluorophenyl)-3-[3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propyl]imidazol-4-one

C37H34F5N3O4 — CID 142917333

IUPAC2-(3,4-dihydroxy-5-methoxyphenyl)-5,5-bis(4-fluorophenyl)-3-[3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propyl]imidazol-4-one
SMILESCOc1cc(C2=NC(c3ccc(F)cc3)(c3ccc(F)cc3)C(=O)N2CCCN2CCC(c3ccc(C(F)(F)F)cc3)CC2)cc(O)c1O
InChIInChI=1S/C37H34F5N3O4/c1-49-32-22-25(21-31(46)33(32)47)34-43-36(26-7-11-29(38)12-8-26,27-9-13-30(39)14-10-27)35(48)45(34)18-2-17-44-19-15-24(16-20-44)23-3-5-28(6-4-23)37(40,41)42/h3-14,21-22,24,46-47H,2,15-20H2,1H3
InChIKeyODCORILGKGOXJK-UHFFFAOYSA-N
MW679.69 g/mol
LogP7.21
Rot. Bonds9

About 2-(3,4-dihydroxy-5-methoxyphenyl)-5,5-bis(4-fluorophenyl)-3-[3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propyl]imidazol-4-one

2-(3,4-dihydroxy-5-methoxyphenyl)-5,5-bis(4-fluorophenyl)-3-[3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propyl]imidazol-4-one (PubChem CID 142917333) has the molecular formula C37H34F5N3O4 and a molecular weight of 679.69 g/mol. Its IUPAC name is 2-(3,4-dihydroxy-5-methoxyphenyl)-5,5-bis(4-fluorophenyl)-3-[3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propyl]imidazol-4-one.

Molecular Properties

Compound Name2-(3,4-dihydroxy-5-methoxyphenyl)-5,5-bis(4-fluorophenyl)-3-[3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propyl]imidazol-4-one
PubChem CID142917333
Molecular FormulaC37H34F5N3O4
Molecular Weight679.69 g/mol
Exact Mass679.25
IUPAC Name2-(3,4-dihydroxy-5-methoxyphenyl)-5,5-bis(4-fluorophenyl)-3-[3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propyl]imidazol-4-one
SMILESCOc1cc(C2=NC(c3ccc(F)cc3)(c3ccc(F)cc3)C(=O)N2CCCN2CCC(c3ccc(C(F)(F)F)cc3)CC2)cc(O)c1O
InChIInChI=1S/C37H34F5N3O4/c1-49-32-22-25(21-31(46)33(32)47)34-43-36(26-7-11-29(38)12-8-26,27-9-13-30(39)14-10-27)35(48)45(34)18-2-17-44-19-15-24(16-20-44)23-3-5-28(6-4-23)37(40,41)42/h3-14,21-22,24,46-47H,2,15-20H2,1H3
InChIKeyODCORILGKGOXJK-UHFFFAOYSA-N
XLogP7.21
TPSA85.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.69
LogP ≤ 57.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze 2-(3,4-dihydroxy-5-methoxyphenyl)-5,5-bis(4-fluorophenyl)-3-[3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propyl]imidazol-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-[(4-Hydroxy-3,5-dimethoxyphenyl)-phenylmethyl]piperazin-1-yl]-3,3-diphenylpropan-1-one
CID 10459835
4-[6,6-Bis(4-fluorophenyl)hexanoyl]-1-[(3-hydroxy-4,5-dimethoxyphenyl)methyl]piperazin-2-one
CID 70340762
5,5-Bis(4-fluorophenyl)-2-(4-hydroxy-3-methoxyphenyl)-3-[3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propyl]imidazol-4-one
CID 142917400
5,5-Bis(4-fluorophenyl)-2-(4-methoxyphenyl)-3-[3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propyl]imidazol-4-one
CID 142917636

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydroxy-5-methoxyphenyl)-5,5-bis(4-fluorophenyl)-3-[3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propyl]imidazol-4-one?
The IUPAC name of 2-(3,4-dihydroxy-5-methoxyphenyl)-5,5-bis(4-fluorophenyl)-3-[3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propyl]imidazol-4-one (CID 142917333) is 2-(3,4-dihydroxy-5-methoxyphenyl)-5,5-bis(4-fluorophenyl)-3-[3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propyl]imidazol-4-one.
What is the SMILES notation for 2-(3,4-dihydroxy-5-methoxyphenyl)-5,5-bis(4-fluorophenyl)-3-[3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propyl]imidazol-4-one?
The canonical SMILES for 2-(3,4-dihydroxy-5-methoxyphenyl)-5,5-bis(4-fluorophenyl)-3-[3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propyl]imidazol-4-one is COc1cc(C2=NC(c3ccc(F)cc3)(c3ccc(F)cc3)C(=O)N2CCCN2CCC(c3ccc(C(F)(F)F)cc3)CC2)cc(O)c1O.
What is the InChIKey of 2-(3,4-dihydroxy-5-methoxyphenyl)-5,5-bis(4-fluorophenyl)-3-[3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propyl]imidazol-4-one?
The InChIKey is ODCORILGKGOXJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H34F5N3O4/c1-49-32-22-25(21-31(46)33(32)47)34-43-36(26-7-11-29(38)12-8-26,27-9-13-30(39)14-10-27)35(48)45(34)18-2-17-44-19-15-24(16-20-44)23-3-5-28(6-4-23)37(40,41)42/h3-14,21-22,24,46-47H,2,15-20H2,1H3.
What are the key properties of 2-(3,4-dihydroxy-5-methoxyphenyl)-5,5-bis(4-fluorophenyl)-3-[3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propyl]imidazol-4-one?
2-(3,4-dihydroxy-5-methoxyphenyl)-5,5-bis(4-fluorophenyl)-3-[3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propyl]imidazol-4-one has a molecular weight of 679.69 g/mol, XLogP of 7.21, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydroxy-5-methoxyphenyl)-5,5-bis(4-fluorophenyl)-3-[3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propyl]imidazol-4-one is sourced from PubChem (CID 142917333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).