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

C29H29F2N3O — CID 10054089

IUPAC5,5-bis(4-fluorophenyl)-2-methyl-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]imidazol-4-one
SMILESCC1=NC(c2ccc(F)cc2)(c2ccc(F)cc2)C(=O)N1CC1CCN(CCc2ccccc2)C1
InChIInChI=1S/C29H29F2N3O/c1-21-32-29(24-7-11-26(30)12-8-24,25-9-13-27(31)14-10-25)28(35)34(21)20-23-16-18-33(19-23)17-15-22-5-3-2-4-6-22/h2-14,23H,15-20H2,1H3
InChIKeyMGJDLYFCRKKKRW-UHFFFAOYSA-N
MW473.57 g/mol
LogP5.03
Rot. Bonds7

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

5,5-bis(4-fluorophenyl)-2-methyl-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]imidazol-4-one (PubChem CID 10054089) has the molecular formula C29H29F2N3O and a molecular weight of 473.57 g/mol. Its IUPAC name is 5,5-bis(4-fluorophenyl)-2-methyl-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]imidazol-4-one.

Molecular Properties

Compound Name5,5-bis(4-fluorophenyl)-2-methyl-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]imidazol-4-one
PubChem CID10054089
Molecular FormulaC29H29F2N3O
Molecular Weight473.57 g/mol
Exact Mass473.23
IUPAC Name5,5-bis(4-fluorophenyl)-2-methyl-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]imidazol-4-one
SMILESCC1=NC(c2ccc(F)cc2)(c2ccc(F)cc2)C(=O)N1CC1CCN(CCc2ccccc2)C1
InChIInChI=1S/C29H29F2N3O/c1-21-32-29(24-7-11-26(30)12-8-24,25-9-13-27(31)14-10-25)28(35)34(21)20-23-16-18-33(19-23)17-15-22-5-3-2-4-6-22/h2-14,23H,15-20H2,1H3
InChIKeyMGJDLYFCRKKKRW-UHFFFAOYSA-N
XLogP5.03
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.57
LogP ≤ 55.03
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)pyrrolidin-3-yl]methyl]imidazol-4-one?
The IUPAC name of 5,5-bis(4-fluorophenyl)-2-methyl-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]imidazol-4-one (CID 10054089) is 5,5-bis(4-fluorophenyl)-2-methyl-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]imidazol-4-one.
What is the SMILES notation for 5,5-bis(4-fluorophenyl)-2-methyl-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]imidazol-4-one?
The canonical SMILES for 5,5-bis(4-fluorophenyl)-2-methyl-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]imidazol-4-one is CC1=NC(c2ccc(F)cc2)(c2ccc(F)cc2)C(=O)N1CC1CCN(CCc2ccccc2)C1.
What is the InChIKey of 5,5-bis(4-fluorophenyl)-2-methyl-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]imidazol-4-one?
The InChIKey is MGJDLYFCRKKKRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F2N3O/c1-21-32-29(24-7-11-26(30)12-8-24,25-9-13-27(31)14-10-25)28(35)34(21)20-23-16-18-33(19-23)17-15-22-5-3-2-4-6-22/h2-14,23H,15-20H2,1H3.
What are the key properties of 5,5-bis(4-fluorophenyl)-2-methyl-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]imidazol-4-one?
5,5-bis(4-fluorophenyl)-2-methyl-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]imidazol-4-one has a molecular weight of 473.57 g/mol, XLogP of 5.03, 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)pyrrolidin-3-yl]methyl]imidazol-4-one is sourced from PubChem (CID 10054089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).