3-[[1-[3-(4-tert-butylphenyl)-2-methylpropyl]piperidin-4-yl]methyl]-5-ethyl-5-(4-fluorophenyl)-2-methylimidazol-4-one

C32H44FN3O — CID 142917787

IUPAC3-[[1-[3-(4-tert-butylphenyl)-2-methylpropyl]piperidin-4-yl]methyl]-5-ethyl-5-(4-fluorophenyl)-2-methylimidazol-4-one
SMILESCCC1(c2ccc(F)cc2)N=C(C)N(CC2CCN(CC(C)Cc3ccc(C(C)(C)C)cc3)CC2)C1=O
InChIInChI=1S/C32H44FN3O/c1-7-32(28-12-14-29(33)15-13-28)30(37)36(24(3)34-32)22-26-16-18-35(19-17-26)21-23(2)20-25-8-10-27(11-9-25)31(4,5)6/h8-15,23,26H,7,16-22H2,1-6H3
InChIKeyQYQYZOULPTVXSA-UHFFFAOYSA-N
MW505.72 g/mol
LogP6.58
Rot. Bonds8

About 3-[[1-[3-(4-tert-butylphenyl)-2-methylpropyl]piperidin-4-yl]methyl]-5-ethyl-5-(4-fluorophenyl)-2-methylimidazol-4-one

3-[[1-[3-(4-tert-butylphenyl)-2-methylpropyl]piperidin-4-yl]methyl]-5-ethyl-5-(4-fluorophenyl)-2-methylimidazol-4-one (PubChem CID 142917787) has the molecular formula C32H44FN3O and a molecular weight of 505.72 g/mol. Its IUPAC name is 3-[[1-[3-(4-tert-butylphenyl)-2-methylpropyl]piperidin-4-yl]methyl]-5-ethyl-5-(4-fluorophenyl)-2-methylimidazol-4-one.

Molecular Properties

Compound Name3-[[1-[3-(4-tert-butylphenyl)-2-methylpropyl]piperidin-4-yl]methyl]-5-ethyl-5-(4-fluorophenyl)-2-methylimidazol-4-one
PubChem CID142917787
Molecular FormulaC32H44FN3O
Molecular Weight505.72 g/mol
Exact Mass505.35
IUPAC Name3-[[1-[3-(4-tert-butylphenyl)-2-methylpropyl]piperidin-4-yl]methyl]-5-ethyl-5-(4-fluorophenyl)-2-methylimidazol-4-one
SMILESCCC1(c2ccc(F)cc2)N=C(C)N(CC2CCN(CC(C)Cc3ccc(C(C)(C)C)cc3)CC2)C1=O
InChIInChI=1S/C32H44FN3O/c1-7-32(28-12-14-29(33)15-13-28)30(37)36(24(3)34-32)22-26-16-18-35(19-17-26)21-23(2)20-25-8-10-27(11-9-25)31(4,5)6/h8-15,23,26H,7,16-22H2,1-6H3
InChIKeyQYQYZOULPTVXSA-UHFFFAOYSA-N
XLogP6.58
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.72
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-[3-(4-tert-butylphenyl)-2-methylpropyl]piperidin-4-yl]methyl]-5-ethyl-5-(4-fluorophenyl)-2-methylimidazol-4-one?
The IUPAC name of 3-[[1-[3-(4-tert-butylphenyl)-2-methylpropyl]piperidin-4-yl]methyl]-5-ethyl-5-(4-fluorophenyl)-2-methylimidazol-4-one (CID 142917787) is 3-[[1-[3-(4-tert-butylphenyl)-2-methylpropyl]piperidin-4-yl]methyl]-5-ethyl-5-(4-fluorophenyl)-2-methylimidazol-4-one.
What is the SMILES notation for 3-[[1-[3-(4-tert-butylphenyl)-2-methylpropyl]piperidin-4-yl]methyl]-5-ethyl-5-(4-fluorophenyl)-2-methylimidazol-4-one?
The canonical SMILES for 3-[[1-[3-(4-tert-butylphenyl)-2-methylpropyl]piperidin-4-yl]methyl]-5-ethyl-5-(4-fluorophenyl)-2-methylimidazol-4-one is CCC1(c2ccc(F)cc2)N=C(C)N(CC2CCN(CC(C)Cc3ccc(C(C)(C)C)cc3)CC2)C1=O.
What is the InChIKey of 3-[[1-[3-(4-tert-butylphenyl)-2-methylpropyl]piperidin-4-yl]methyl]-5-ethyl-5-(4-fluorophenyl)-2-methylimidazol-4-one?
The InChIKey is QYQYZOULPTVXSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44FN3O/c1-7-32(28-12-14-29(33)15-13-28)30(37)36(24(3)34-32)22-26-16-18-35(19-17-26)21-23(2)20-25-8-10-27(11-9-25)31(4,5)6/h8-15,23,26H,7,16-22H2,1-6H3.
What are the key properties of 3-[[1-[3-(4-tert-butylphenyl)-2-methylpropyl]piperidin-4-yl]methyl]-5-ethyl-5-(4-fluorophenyl)-2-methylimidazol-4-one?
3-[[1-[3-(4-tert-butylphenyl)-2-methylpropyl]piperidin-4-yl]methyl]-5-ethyl-5-(4-fluorophenyl)-2-methylimidazol-4-one has a molecular weight of 505.72 g/mol, XLogP of 6.58, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[3-(4-tert-butylphenyl)-2-methylpropyl]piperidin-4-yl]methyl]-5-ethyl-5-(4-fluorophenyl)-2-methylimidazol-4-one is sourced from PubChem (CID 142917787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).