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

C26H30F3N3O — CID 142917223

IUPAC3-[3-[4-(2,4-difluorophenyl)piperidin-1-yl]propyl]-5-ethyl-5-(4-fluorophenyl)-2-methylimidazol-4-one
SMILESCCC1(c2ccc(F)cc2)N=C(C)N(CCCN2CCC(c3ccc(F)cc3F)CC2)C1=O
InChIInChI=1S/C26H30F3N3O/c1-3-26(20-5-7-21(27)8-6-20)25(33)32(18(2)30-26)14-4-13-31-15-11-19(12-16-31)23-10-9-22(28)17-24(23)29/h5-10,17,19H,3-4,11-16H2,1-2H3
InChIKeyDBPGJOZMWILHLY-UHFFFAOYSA-N
MW457.54 g/mol
LogP5.24
Rot. Bonds7

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

3-[3-[4-(2,4-difluorophenyl)piperidin-1-yl]propyl]-5-ethyl-5-(4-fluorophenyl)-2-methylimidazol-4-one (PubChem CID 142917223) has the molecular formula C26H30F3N3O and a molecular weight of 457.54 g/mol. Its IUPAC name is 3-[3-[4-(2,4-difluorophenyl)piperidin-1-yl]propyl]-5-ethyl-5-(4-fluorophenyl)-2-methylimidazol-4-one.

Molecular Properties

Compound Name3-[3-[4-(2,4-difluorophenyl)piperidin-1-yl]propyl]-5-ethyl-5-(4-fluorophenyl)-2-methylimidazol-4-one
PubChem CID142917223
Molecular FormulaC26H30F3N3O
Molecular Weight457.54 g/mol
Exact Mass457.23
IUPAC Name3-[3-[4-(2,4-difluorophenyl)piperidin-1-yl]propyl]-5-ethyl-5-(4-fluorophenyl)-2-methylimidazol-4-one
SMILESCCC1(c2ccc(F)cc2)N=C(C)N(CCCN2CCC(c3ccc(F)cc3F)CC2)C1=O
InChIInChI=1S/C26H30F3N3O/c1-3-26(20-5-7-21(27)8-6-20)25(33)32(18(2)30-26)14-4-13-31-15-11-19(12-16-31)23-10-9-22(28)17-24(23)29/h5-10,17,19H,3-4,11-16H2,1-2H3
InChIKeyDBPGJOZMWILHLY-UHFFFAOYSA-N
XLogP5.24
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.54
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(2,4-difluorophenyl)piperidin-1-yl]propyl]-5-ethyl-5-(4-fluorophenyl)-2-methylimidazol-4-one?
The IUPAC name of 3-[3-[4-(2,4-difluorophenyl)piperidin-1-yl]propyl]-5-ethyl-5-(4-fluorophenyl)-2-methylimidazol-4-one (CID 142917223) is 3-[3-[4-(2,4-difluorophenyl)piperidin-1-yl]propyl]-5-ethyl-5-(4-fluorophenyl)-2-methylimidazol-4-one.
What is the SMILES notation for 3-[3-[4-(2,4-difluorophenyl)piperidin-1-yl]propyl]-5-ethyl-5-(4-fluorophenyl)-2-methylimidazol-4-one?
The canonical SMILES for 3-[3-[4-(2,4-difluorophenyl)piperidin-1-yl]propyl]-5-ethyl-5-(4-fluorophenyl)-2-methylimidazol-4-one is CCC1(c2ccc(F)cc2)N=C(C)N(CCCN2CCC(c3ccc(F)cc3F)CC2)C1=O.
What is the InChIKey of 3-[3-[4-(2,4-difluorophenyl)piperidin-1-yl]propyl]-5-ethyl-5-(4-fluorophenyl)-2-methylimidazol-4-one?
The InChIKey is DBPGJOZMWILHLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F3N3O/c1-3-26(20-5-7-21(27)8-6-20)25(33)32(18(2)30-26)14-4-13-31-15-11-19(12-16-31)23-10-9-22(28)17-24(23)29/h5-10,17,19H,3-4,11-16H2,1-2H3.
What are the key properties of 3-[3-[4-(2,4-difluorophenyl)piperidin-1-yl]propyl]-5-ethyl-5-(4-fluorophenyl)-2-methylimidazol-4-one?
3-[3-[4-(2,4-difluorophenyl)piperidin-1-yl]propyl]-5-ethyl-5-(4-fluorophenyl)-2-methylimidazol-4-one has a molecular weight of 457.54 g/mol, XLogP of 5.24, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(2,4-difluorophenyl)piperidin-1-yl]propyl]-5-ethyl-5-(4-fluorophenyl)-2-methylimidazol-4-one is sourced from PubChem (CID 142917223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).