3-[(1-benzylpyrrolidin-3-yl)methyl]-5,5-bis(4-fluorophenyl)-2-methylimidazol-4-one

C28H27F2N3O — CID 10072908

IUPAC3-[(1-benzylpyrrolidin-3-yl)methyl]-5,5-bis(4-fluorophenyl)-2-methylimidazol-4-one
SMILESCC1=NC(c2ccc(F)cc2)(c2ccc(F)cc2)C(=O)N1CC1CCN(Cc2ccccc2)C1
InChIInChI=1S/C28H27F2N3O/c1-20-31-28(23-7-11-25(29)12-8-23,24-9-13-26(30)14-10-24)27(34)33(20)19-22-15-16-32(18-22)17-21-5-3-2-4-6-21/h2-14,22H,15-19H2,1H3
InChIKeyXBJMFVCOLAXMOQ-UHFFFAOYSA-N
MW459.54 g/mol
LogP4.99
Rot. Bonds6

About 3-[(1-benzylpyrrolidin-3-yl)methyl]-5,5-bis(4-fluorophenyl)-2-methylimidazol-4-one

3-[(1-benzylpyrrolidin-3-yl)methyl]-5,5-bis(4-fluorophenyl)-2-methylimidazol-4-one (PubChem CID 10072908) has the molecular formula C28H27F2N3O and a molecular weight of 459.54 g/mol. Its IUPAC name is 3-[(1-benzylpyrrolidin-3-yl)methyl]-5,5-bis(4-fluorophenyl)-2-methylimidazol-4-one.

Molecular Properties

Compound Name3-[(1-benzylpyrrolidin-3-yl)methyl]-5,5-bis(4-fluorophenyl)-2-methylimidazol-4-one
PubChem CID10072908
Molecular FormulaC28H27F2N3O
Molecular Weight459.54 g/mol
Exact Mass459.21
IUPAC Name3-[(1-benzylpyrrolidin-3-yl)methyl]-5,5-bis(4-fluorophenyl)-2-methylimidazol-4-one
SMILESCC1=NC(c2ccc(F)cc2)(c2ccc(F)cc2)C(=O)N1CC1CCN(Cc2ccccc2)C1
InChIInChI=1S/C28H27F2N3O/c1-20-31-28(23-7-11-25(29)12-8-23,24-9-13-26(30)14-10-24)27(34)33(20)19-22-15-16-32(18-22)17-21-5-3-2-4-6-21/h2-14,22H,15-19H2,1H3
InChIKeyXBJMFVCOLAXMOQ-UHFFFAOYSA-N
XLogP4.99
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.54
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(1-benzylpyrrolidin-3-yl)methyl]-5,5-bis(4-fluorophenyl)-2-methylimidazol-4-one?
The IUPAC name of 3-[(1-benzylpyrrolidin-3-yl)methyl]-5,5-bis(4-fluorophenyl)-2-methylimidazol-4-one (CID 10072908) is 3-[(1-benzylpyrrolidin-3-yl)methyl]-5,5-bis(4-fluorophenyl)-2-methylimidazol-4-one.
What is the SMILES notation for 3-[(1-benzylpyrrolidin-3-yl)methyl]-5,5-bis(4-fluorophenyl)-2-methylimidazol-4-one?
The canonical SMILES for 3-[(1-benzylpyrrolidin-3-yl)methyl]-5,5-bis(4-fluorophenyl)-2-methylimidazol-4-one is CC1=NC(c2ccc(F)cc2)(c2ccc(F)cc2)C(=O)N1CC1CCN(Cc2ccccc2)C1.
What is the InChIKey of 3-[(1-benzylpyrrolidin-3-yl)methyl]-5,5-bis(4-fluorophenyl)-2-methylimidazol-4-one?
The InChIKey is XBJMFVCOLAXMOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F2N3O/c1-20-31-28(23-7-11-25(29)12-8-23,24-9-13-26(30)14-10-24)27(34)33(20)19-22-15-16-32(18-22)17-21-5-3-2-4-6-21/h2-14,22H,15-19H2,1H3.
What are the key properties of 3-[(1-benzylpyrrolidin-3-yl)methyl]-5,5-bis(4-fluorophenyl)-2-methylimidazol-4-one?
3-[(1-benzylpyrrolidin-3-yl)methyl]-5,5-bis(4-fluorophenyl)-2-methylimidazol-4-one has a molecular weight of 459.54 g/mol, XLogP of 4.99, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-benzylpyrrolidin-3-yl)methyl]-5,5-bis(4-fluorophenyl)-2-methylimidazol-4-one is sourced from PubChem (CID 10072908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).