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

C31H32F3N3O — CID 10256086

IUPAC3-[3-[4-(4-fluoro-2-methylphenyl)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(c2ccc(F)cc2C)CC1
InChIInChI=1S/C31H32F3N3O/c1-21-19-28(34)11-12-29(21)23-13-17-36(18-14-23)15-4-16-37-22(2)35-31(30(37)38,24-7-9-26(32)10-8-24)25-5-3-6-27(33)20-25/h3,5-12,19-20,23H,4,13-18H2,1-2H3
InChIKeyUBBGIZBSYTZGOC-UHFFFAOYSA-N
MW519.61 g/mol
LogP6.19
Rot. Bonds7

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

3-[3-[4-(4-fluoro-2-methylphenyl)piperidin-1-yl]propyl]-5-(3-fluorophenyl)-5-(4-fluorophenyl)-2-methylimidazol-4-one (PubChem CID 10256086) has the molecular formula C31H32F3N3O and a molecular weight of 519.61 g/mol. Its IUPAC name is 3-[3-[4-(4-fluoro-2-methylphenyl)piperidin-1-yl]propyl]-5-(3-fluorophenyl)-5-(4-fluorophenyl)-2-methylimidazol-4-one.

Molecular Properties

Compound Name3-[3-[4-(4-fluoro-2-methylphenyl)piperidin-1-yl]propyl]-5-(3-fluorophenyl)-5-(4-fluorophenyl)-2-methylimidazol-4-one
PubChem CID10256086
Molecular FormulaC31H32F3N3O
Molecular Weight519.61 g/mol
Exact Mass519.25
IUPAC Name3-[3-[4-(4-fluoro-2-methylphenyl)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(c2ccc(F)cc2C)CC1
InChIInChI=1S/C31H32F3N3O/c1-21-19-28(34)11-12-29(21)23-13-17-36(18-14-23)15-4-16-37-22(2)35-31(30(37)38,24-7-9-26(32)10-8-24)25-5-3-6-27(33)20-25/h3,5-12,19-20,23H,4,13-18H2,1-2H3
InChIKeyUBBGIZBSYTZGOC-UHFFFAOYSA-N
XLogP6.19
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.61
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(4-fluoro-2-methylphenyl)piperidin-1-yl]propyl]-5-(3-fluorophenyl)-5-(4-fluorophenyl)-2-methylimidazol-4-one?
The IUPAC name of 3-[3-[4-(4-fluoro-2-methylphenyl)piperidin-1-yl]propyl]-5-(3-fluorophenyl)-5-(4-fluorophenyl)-2-methylimidazol-4-one (CID 10256086) is 3-[3-[4-(4-fluoro-2-methylphenyl)piperidin-1-yl]propyl]-5-(3-fluorophenyl)-5-(4-fluorophenyl)-2-methylimidazol-4-one.
What is the SMILES notation for 3-[3-[4-(4-fluoro-2-methylphenyl)piperidin-1-yl]propyl]-5-(3-fluorophenyl)-5-(4-fluorophenyl)-2-methylimidazol-4-one?
The canonical SMILES for 3-[3-[4-(4-fluoro-2-methylphenyl)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(c2ccc(F)cc2C)CC1.
What is the InChIKey of 3-[3-[4-(4-fluoro-2-methylphenyl)piperidin-1-yl]propyl]-5-(3-fluorophenyl)-5-(4-fluorophenyl)-2-methylimidazol-4-one?
The InChIKey is UBBGIZBSYTZGOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F3N3O/c1-21-19-28(34)11-12-29(21)23-13-17-36(18-14-23)15-4-16-37-22(2)35-31(30(37)38,24-7-9-26(32)10-8-24)25-5-3-6-27(33)20-25/h3,5-12,19-20,23H,4,13-18H2,1-2H3.
What are the key properties of 3-[3-[4-(4-fluoro-2-methylphenyl)piperidin-1-yl]propyl]-5-(3-fluorophenyl)-5-(4-fluorophenyl)-2-methylimidazol-4-one?
3-[3-[4-(4-fluoro-2-methylphenyl)piperidin-1-yl]propyl]-5-(3-fluorophenyl)-5-(4-fluorophenyl)-2-methylimidazol-4-one has a molecular weight of 519.61 g/mol, XLogP of 6.19, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(4-fluoro-2-methylphenyl)piperidin-1-yl]propyl]-5-(3-fluorophenyl)-5-(4-fluorophenyl)-2-methylimidazol-4-one is sourced from PubChem (CID 10256086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).