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

C26H31F2N3O — CID 142917746

IUPAC(5S)-5-ethyl-5-(4-fluorophenyl)-3-[3-[4-(4-fluorophenyl)piperidin-1-yl]propyl]-2-methylimidazol-4-one
SMILESCC[C@@]1(c2ccc(F)cc2)N=C(C)N(CCCN2CCC(c3ccc(F)cc3)CC2)C1=O
InChIInChI=1S/C26H31F2N3O/c1-3-26(22-7-11-24(28)12-8-22)25(32)31(19(2)29-26)16-4-15-30-17-13-21(14-18-30)20-5-9-23(27)10-6-20/h5-12,21H,3-4,13-18H2,1-2H3/t26-/m0/s1
InChIKeyMACOKENKIKPQAC-SANMLTNESA-N
MW439.55 g/mol
LogP5.10
Rot. Bonds7

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

(5S)-5-ethyl-5-(4-fluorophenyl)-3-[3-[4-(4-fluorophenyl)piperidin-1-yl]propyl]-2-methylimidazol-4-one (PubChem CID 142917746) has the molecular formula C26H31F2N3O and a molecular weight of 439.55 g/mol. Its IUPAC name is (5S)-5-ethyl-5-(4-fluorophenyl)-3-[3-[4-(4-fluorophenyl)piperidin-1-yl]propyl]-2-methylimidazol-4-one.

Molecular Properties

Compound Name(5S)-5-ethyl-5-(4-fluorophenyl)-3-[3-[4-(4-fluorophenyl)piperidin-1-yl]propyl]-2-methylimidazol-4-one
PubChem CID142917746
Molecular FormulaC26H31F2N3O
Molecular Weight439.55 g/mol
Exact Mass439.24
IUPAC Name(5S)-5-ethyl-5-(4-fluorophenyl)-3-[3-[4-(4-fluorophenyl)piperidin-1-yl]propyl]-2-methylimidazol-4-one
SMILESCC[C@@]1(c2ccc(F)cc2)N=C(C)N(CCCN2CCC(c3ccc(F)cc3)CC2)C1=O
InChIInChI=1S/C26H31F2N3O/c1-3-26(22-7-11-24(28)12-8-22)25(32)31(19(2)29-26)16-4-15-30-17-13-21(14-18-30)20-5-9-23(27)10-6-20/h5-12,21H,3-4,13-18H2,1-2H3/t26-/m0/s1
InChIKeyMACOKENKIKPQAC-SANMLTNESA-N
XLogP5.10
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.55
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-ethyl-5-(4-fluorophenyl)-3-[3-[4-(4-fluorophenyl)piperidin-1-yl]propyl]-2-methylimidazol-4-one?
The IUPAC name of (5S)-5-ethyl-5-(4-fluorophenyl)-3-[3-[4-(4-fluorophenyl)piperidin-1-yl]propyl]-2-methylimidazol-4-one (CID 142917746) is (5S)-5-ethyl-5-(4-fluorophenyl)-3-[3-[4-(4-fluorophenyl)piperidin-1-yl]propyl]-2-methylimidazol-4-one.
What is the SMILES notation for (5S)-5-ethyl-5-(4-fluorophenyl)-3-[3-[4-(4-fluorophenyl)piperidin-1-yl]propyl]-2-methylimidazol-4-one?
The canonical SMILES for (5S)-5-ethyl-5-(4-fluorophenyl)-3-[3-[4-(4-fluorophenyl)piperidin-1-yl]propyl]-2-methylimidazol-4-one is CC[C@@]1(c2ccc(F)cc2)N=C(C)N(CCCN2CCC(c3ccc(F)cc3)CC2)C1=O.
What is the InChIKey of (5S)-5-ethyl-5-(4-fluorophenyl)-3-[3-[4-(4-fluorophenyl)piperidin-1-yl]propyl]-2-methylimidazol-4-one?
The InChIKey is MACOKENKIKPQAC-SANMLTNESA-N. The full InChI is InChI=1S/C26H31F2N3O/c1-3-26(22-7-11-24(28)12-8-22)25(32)31(19(2)29-26)16-4-15-30-17-13-21(14-18-30)20-5-9-23(27)10-6-20/h5-12,21H,3-4,13-18H2,1-2H3/t26-/m0/s1.
What are the key properties of (5S)-5-ethyl-5-(4-fluorophenyl)-3-[3-[4-(4-fluorophenyl)piperidin-1-yl]propyl]-2-methylimidazol-4-one?
(5S)-5-ethyl-5-(4-fluorophenyl)-3-[3-[4-(4-fluorophenyl)piperidin-1-yl]propyl]-2-methylimidazol-4-one has a molecular weight of 439.55 g/mol, XLogP of 5.10, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-ethyl-5-(4-fluorophenyl)-3-[3-[4-(4-fluorophenyl)piperidin-1-yl]propyl]-2-methylimidazol-4-one is sourced from PubChem (CID 142917746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).