5,5-bis(4-fluorophenyl)-2-methyl-3-[[1-(2-phenylethyl)piperidin-4-yl]methyl]imidazol-4-one

C30H31F2N3O — CID 10054334

IUPAC5,5-bis(4-fluorophenyl)-2-methyl-3-[[1-(2-phenylethyl)piperidin-4-yl]methyl]imidazol-4-one
SMILESCC1=NC(c2ccc(F)cc2)(c2ccc(F)cc2)C(=O)N1CC1CCN(CCc2ccccc2)CC1
InChIInChI=1S/C30H31F2N3O/c1-22-33-30(25-7-11-27(31)12-8-25,26-9-13-28(32)14-10-26)29(36)35(22)21-24-16-19-34(20-17-24)18-15-23-5-3-2-4-6-23/h2-14,24H,15-21H2,1H3
InChIKeyCTXGVEQFCOTXGJ-UHFFFAOYSA-N
MW487.59 g/mol
LogP5.42
Rot. Bonds7

About 5,5-bis(4-fluorophenyl)-2-methyl-3-[[1-(2-phenylethyl)piperidin-4-yl]methyl]imidazol-4-one

5,5-bis(4-fluorophenyl)-2-methyl-3-[[1-(2-phenylethyl)piperidin-4-yl]methyl]imidazol-4-one (PubChem CID 10054334) has the molecular formula C30H31F2N3O and a molecular weight of 487.59 g/mol. Its IUPAC name is 5,5-bis(4-fluorophenyl)-2-methyl-3-[[1-(2-phenylethyl)piperidin-4-yl]methyl]imidazol-4-one.

Molecular Properties

Compound Name5,5-bis(4-fluorophenyl)-2-methyl-3-[[1-(2-phenylethyl)piperidin-4-yl]methyl]imidazol-4-one
PubChem CID10054334
Molecular FormulaC30H31F2N3O
Molecular Weight487.59 g/mol
Exact Mass487.24
IUPAC Name5,5-bis(4-fluorophenyl)-2-methyl-3-[[1-(2-phenylethyl)piperidin-4-yl]methyl]imidazol-4-one
SMILESCC1=NC(c2ccc(F)cc2)(c2ccc(F)cc2)C(=O)N1CC1CCN(CCc2ccccc2)CC1
InChIInChI=1S/C30H31F2N3O/c1-22-33-30(25-7-11-27(31)12-8-25,26-9-13-28(32)14-10-26)29(36)35(22)21-24-16-19-34(20-17-24)18-15-23-5-3-2-4-6-23/h2-14,24H,15-21H2,1H3
InChIKeyCTXGVEQFCOTXGJ-UHFFFAOYSA-N
XLogP5.42
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.59
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5,5-bis(4-fluorophenyl)-2-methyl-3-[[1-(2-phenylethyl)piperidin-4-yl]methyl]imidazol-4-one?
The IUPAC name of 5,5-bis(4-fluorophenyl)-2-methyl-3-[[1-(2-phenylethyl)piperidin-4-yl]methyl]imidazol-4-one (CID 10054334) is 5,5-bis(4-fluorophenyl)-2-methyl-3-[[1-(2-phenylethyl)piperidin-4-yl]methyl]imidazol-4-one.
What is the SMILES notation for 5,5-bis(4-fluorophenyl)-2-methyl-3-[[1-(2-phenylethyl)piperidin-4-yl]methyl]imidazol-4-one?
The canonical SMILES for 5,5-bis(4-fluorophenyl)-2-methyl-3-[[1-(2-phenylethyl)piperidin-4-yl]methyl]imidazol-4-one is CC1=NC(c2ccc(F)cc2)(c2ccc(F)cc2)C(=O)N1CC1CCN(CCc2ccccc2)CC1.
What is the InChIKey of 5,5-bis(4-fluorophenyl)-2-methyl-3-[[1-(2-phenylethyl)piperidin-4-yl]methyl]imidazol-4-one?
The InChIKey is CTXGVEQFCOTXGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F2N3O/c1-22-33-30(25-7-11-27(31)12-8-25,26-9-13-28(32)14-10-26)29(36)35(22)21-24-16-19-34(20-17-24)18-15-23-5-3-2-4-6-23/h2-14,24H,15-21H2,1H3.
What are the key properties of 5,5-bis(4-fluorophenyl)-2-methyl-3-[[1-(2-phenylethyl)piperidin-4-yl]methyl]imidazol-4-one?
5,5-bis(4-fluorophenyl)-2-methyl-3-[[1-(2-phenylethyl)piperidin-4-yl]methyl]imidazol-4-one has a molecular weight of 487.59 g/mol, XLogP of 5.42, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-bis(4-fluorophenyl)-2-methyl-3-[[1-(2-phenylethyl)piperidin-4-yl]methyl]imidazol-4-one is sourced from PubChem (CID 10054334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).