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

C35H35F2N3O3 — CID 11758004

IUPAC5,5-bis(4-fluorophenyl)-2-methyl-3-[[1-[(4-oxo-6-propan-2-ylchromen-3-yl)methyl]piperidin-4-yl]methyl]imidazol-4-one
SMILESCC1=NC(c2ccc(F)cc2)(c2ccc(F)cc2)C(=O)N1CC1CCN(Cc2coc3ccc(C(C)C)cc3c2=O)CC1
InChIInChI=1S/C35H35F2N3O3/c1-22(2)25-4-13-32-31(18-25)33(41)26(21-43-32)20-39-16-14-24(15-17-39)19-40-23(3)38-35(34(40)42,27-5-9-29(36)10-6-27)28-7-11-30(37)12-8-28/h4-13,18,21-22,24H,14-17,19-20H2,1-3H3
InChIKeyYTHBBZPGIKERHM-UHFFFAOYSA-N
MW583.68 g/mol
LogP6.61
Rot. Bonds7

About 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

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 (PubChem CID 11758004) has the molecular formula C35H35F2N3O3 and a molecular weight of 583.68 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5,5-bis(4-fluorophenyl)-2-methyl-3-[[1-[(4-oxo-6-propan-2-ylchromen-3-yl)methyl]piperidin-4-yl]methyl]imidazol-4-one
PubChem CID11758004
Molecular FormulaC35H35F2N3O3
Molecular Weight583.68 g/mol
Exact Mass583.26
IUPAC Name5,5-bis(4-fluorophenyl)-2-methyl-3-[[1-[(4-oxo-6-propan-2-ylchromen-3-yl)methyl]piperidin-4-yl]methyl]imidazol-4-one
SMILESCC1=NC(c2ccc(F)cc2)(c2ccc(F)cc2)C(=O)N1CC1CCN(Cc2coc3ccc(C(C)C)cc3c2=O)CC1
InChIInChI=1S/C35H35F2N3O3/c1-22(2)25-4-13-32-31(18-25)33(41)26(21-43-32)20-39-16-14-24(15-17-39)19-40-23(3)38-35(34(40)42,27-5-9-29(36)10-6-27)28-7-11-30(37)12-8-28/h4-13,18,21-22,24H,14-17,19-20H2,1-3H3
InChIKeyYTHBBZPGIKERHM-UHFFFAOYSA-N
XLogP6.61
TPSA66.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.68
LogP ≤ 56.61
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)-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)-3-[2-hydroxy-3-[4-(4-methoxyphenyl)piperidin-1-yl]propyl]-2-propan-2-ylimidazol-4-one
CID 142917514
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
N-butan-2-yl-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-2-(4-methoxyphenyl)acetamide
CID 3303526
N-[2-[benzyl-[(6-methyl-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(3-methylbutyl)-3,5-bis(trifluoromethyl)benzamide
CID 3307462

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1=NC(c2ccc(F)cc2)(c2ccc(F)cc2)C(=O)N1CC1CCN(Cc2coc3ccc(C(C)C)cc3c2=O)CC1.
What is the InChIKey of 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?
The InChIKey is YTHBBZPGIKERHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35F2N3O3/c1-22(2)25-4-13-32-31(18-25)33(41)26(21-43-32)20-39-16-14-24(15-17-39)19-40-23(3)38-35(34(40)42,27-5-9-29(36)10-6-27)28-7-11-30(37)12-8-28/h4-13,18,21-22,24H,14-17,19-20H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 583.68 g/mol, XLogP of 6.61, 7 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-[(4-oxo-6-propan-2-ylchromen-3-yl)methyl]piperidin-4-yl]methyl]imidazol-4-one is sourced from PubChem (CID 11758004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).