5,5-bis(4-fluorophenyl)-2-methyl-3-[[1-[(6-methyl-4-oxochromen-3-yl)methyl]piperidin-4-yl]methyl]imidazol-4-one

C33H31F2N3O3 — CID 10325391

IUPAC5,5-bis(4-fluorophenyl)-2-methyl-3-[[1-[(6-methyl-4-oxochromen-3-yl)methyl]piperidin-4-yl]methyl]imidazol-4-one
SMILESCC1=NC(c2ccc(F)cc2)(c2ccc(F)cc2)C(=O)N1CC1CCN(Cc2coc3ccc(C)cc3c2=O)CC1
InChIInChI=1S/C33H31F2N3O3/c1-21-3-12-30-29(17-21)31(39)24(20-41-30)19-37-15-13-23(14-16-37)18-38-22(2)36-33(32(38)40,25-4-8-27(34)9-5-25)26-6-10-28(35)11-7-26/h3-12,17,20,23H,13-16,18-19H2,1-2H3
InChIKeyHPYKJWFNQPELQC-UHFFFAOYSA-N
MW555.63 g/mol
LogP5.80
Rot. Bonds6

About 5,5-bis(4-fluorophenyl)-2-methyl-3-[[1-[(6-methyl-4-oxochromen-3-yl)methyl]piperidin-4-yl]methyl]imidazol-4-one

5,5-bis(4-fluorophenyl)-2-methyl-3-[[1-[(6-methyl-4-oxochromen-3-yl)methyl]piperidin-4-yl]methyl]imidazol-4-one (PubChem CID 10325391) has the molecular formula C33H31F2N3O3 and a molecular weight of 555.63 g/mol. Its IUPAC name is 5,5-bis(4-fluorophenyl)-2-methyl-3-[[1-[(6-methyl-4-oxochromen-3-yl)methyl]piperidin-4-yl]methyl]imidazol-4-one.

Molecular Properties

Compound Name5,5-bis(4-fluorophenyl)-2-methyl-3-[[1-[(6-methyl-4-oxochromen-3-yl)methyl]piperidin-4-yl]methyl]imidazol-4-one
PubChem CID10325391
Molecular FormulaC33H31F2N3O3
Molecular Weight555.63 g/mol
Exact Mass555.23
IUPAC Name5,5-bis(4-fluorophenyl)-2-methyl-3-[[1-[(6-methyl-4-oxochromen-3-yl)methyl]piperidin-4-yl]methyl]imidazol-4-one
SMILESCC1=NC(c2ccc(F)cc2)(c2ccc(F)cc2)C(=O)N1CC1CCN(Cc2coc3ccc(C)cc3c2=O)CC1
InChIInChI=1S/C33H31F2N3O3/c1-21-3-12-30-29(17-21)31(39)24(20-41-30)19-37-15-13-23(14-16-37)18-38-22(2)36-33(32(38)40,25-4-8-27(34)9-5-25)26-6-10-28(35)11-7-26/h3-12,17,20,23H,13-16,18-19H2,1-2H3
InChIKeyHPYKJWFNQPELQC-UHFFFAOYSA-N
XLogP5.80
TPSA66.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.63
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-[(4-Acetylpiperazin-1-yl)methyl]-2-(2-fluoro-3-phenylphenyl)chromen-4-one
CID 156017894
N-[(4-fluorophenyl)methyl]-5-[(2-imino-5-oxo-4,4-diphenyl-imidazolidin-1-yl)methyl]-2-methoxy-N-methyl-benzamide
CID 135154293
3-[[1-[(5,7-Dimethyl-4-oxochromen-3-yl)methyl]piperidin-4-yl]methyl]-5,5-bis(4-fluorophenyl)-2-methylimidazol-4-one
CID 10053732
5,5-Bis(4-fluorophenyl)-2-methyl-3-[[1-[(4-oxo-6-propan-2-ylchromen-3-yl)methyl]piperidin-4-yl]methyl]imidazol-4-one
CID 11758004
2-(4-fluorophenyl)-6-[2-methoxy-5-(2-phenylpropan-2-ylcarbamoyl)phenyl]-N-methyl-2,3-dihydroimidazo[1,2-a]pyridine-3-carboxamide
CID 70868179
5,5-Bis(4-fluorophenyl)-3-[3-[4-(4-methoxyphenyl)piperidin-1-yl]propyl]-2-methylimidazol-4-one
CID 142917412
5,5-Bis(4-fluorophenyl)-2-methyl-3-[[1-[(4-oxo-6-propylchromen-3-yl)methyl]piperidin-4-yl]methyl]imidazol-4-one
CID 142917467
5,5-Bis(4-fluorophenyl)-2-methyl-3-[[1-[(6-nitro-4-oxochromen-3-yl)methyl]piperidin-4-yl]methyl]imidazol-4-one
CID 142917725
5,5-Bis(4-fluorophenyl)-3-[3-[4-(2-methoxyphenyl)piperidin-1-yl]propyl]-2-methylimidazol-4-one
CID 142917758
3-[[1-[(6-Ethoxy-4-oxochromen-3-yl)methyl]piperidin-4-yl]methyl]-5,5-bis(4-fluorophenyl)-2-methylimidazol-4-one
CID 142917803
5-(2,4-Difluoro-5-methylphenyl)-5-(4-methoxy-3-methylphenyl)-2,3-dimethylimidazol-4-one
CID 146603620
3-[4-[4-(Difluoromethoxy)-3-methylphenyl]-1,2-dimethyl-5-oxoimidazol-4-yl]benzamide
CID 153339145

Frequently Asked Questions

What is the IUPAC name of 5,5-bis(4-fluorophenyl)-2-methyl-3-[[1-[(6-methyl-4-oxochromen-3-yl)methyl]piperidin-4-yl]methyl]imidazol-4-one?
The IUPAC name of 5,5-bis(4-fluorophenyl)-2-methyl-3-[[1-[(6-methyl-4-oxochromen-3-yl)methyl]piperidin-4-yl]methyl]imidazol-4-one (CID 10325391) is 5,5-bis(4-fluorophenyl)-2-methyl-3-[[1-[(6-methyl-4-oxochromen-3-yl)methyl]piperidin-4-yl]methyl]imidazol-4-one.
What is the SMILES notation for 5,5-bis(4-fluorophenyl)-2-methyl-3-[[1-[(6-methyl-4-oxochromen-3-yl)methyl]piperidin-4-yl]methyl]imidazol-4-one?
The canonical SMILES for 5,5-bis(4-fluorophenyl)-2-methyl-3-[[1-[(6-methyl-4-oxochromen-3-yl)methyl]piperidin-4-yl]methyl]imidazol-4-one is CC1=NC(c2ccc(F)cc2)(c2ccc(F)cc2)C(=O)N1CC1CCN(Cc2coc3ccc(C)cc3c2=O)CC1.
What is the InChIKey of 5,5-bis(4-fluorophenyl)-2-methyl-3-[[1-[(6-methyl-4-oxochromen-3-yl)methyl]piperidin-4-yl]methyl]imidazol-4-one?
The InChIKey is HPYKJWFNQPELQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31F2N3O3/c1-21-3-12-30-29(17-21)31(39)24(20-41-30)19-37-15-13-23(14-16-37)18-38-22(2)36-33(32(38)40,25-4-8-27(34)9-5-25)26-6-10-28(35)11-7-26/h3-12,17,20,23H,13-16,18-19H2,1-2H3.
What are the key properties of 5,5-bis(4-fluorophenyl)-2-methyl-3-[[1-[(6-methyl-4-oxochromen-3-yl)methyl]piperidin-4-yl]methyl]imidazol-4-one?
5,5-bis(4-fluorophenyl)-2-methyl-3-[[1-[(6-methyl-4-oxochromen-3-yl)methyl]piperidin-4-yl]methyl]imidazol-4-one has a molecular weight of 555.63 g/mol, XLogP of 5.80, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-bis(4-fluorophenyl)-2-methyl-3-[[1-[(6-methyl-4-oxochromen-3-yl)methyl]piperidin-4-yl]methyl]imidazol-4-one is sourced from PubChem (CID 10325391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).