3-[[1-[(5,7-dimethyl-4-oxochromen-3-yl)methyl]piperidin-4-yl]methyl]-5,5-bis(4-fluorophenyl)-2-methylimidazol-4-one

C34H33F2N3O3 — CID 10053732

IUPAC3-[[1-[(5,7-dimethyl-4-oxochromen-3-yl)methyl]piperidin-4-yl]methyl]-5,5-bis(4-fluorophenyl)-2-methylimidazol-4-one
SMILESCC1=NC(c2ccc(F)cc2)(c2ccc(F)cc2)C(=O)N1CC1CCN(Cc2coc3cc(C)cc(C)c3c2=O)CC1
InChIInChI=1S/C34H33F2N3O3/c1-21-16-22(2)31-30(17-21)42-20-25(32(31)40)19-38-14-12-24(13-15-38)18-39-23(3)37-34(33(39)41,26-4-8-28(35)9-5-26)27-6-10-29(36)11-7-27/h4-11,16-17,20,24H,12-15,18-19H2,1-3H3
InChIKeyICCWAJWHYOKOLE-UHFFFAOYSA-N
MW569.65 g/mol
LogP6.10
Rot. Bonds6

About 3-[[1-[(5,7-dimethyl-4-oxochromen-3-yl)methyl]piperidin-4-yl]methyl]-5,5-bis(4-fluorophenyl)-2-methylimidazol-4-one

3-[[1-[(5,7-dimethyl-4-oxochromen-3-yl)methyl]piperidin-4-yl]methyl]-5,5-bis(4-fluorophenyl)-2-methylimidazol-4-one (PubChem CID 10053732) has the molecular formula C34H33F2N3O3 and a molecular weight of 569.65 g/mol. Its IUPAC name is 3-[[1-[(5,7-dimethyl-4-oxochromen-3-yl)methyl]piperidin-4-yl]methyl]-5,5-bis(4-fluorophenyl)-2-methylimidazol-4-one.

Molecular Properties

Compound Name3-[[1-[(5,7-dimethyl-4-oxochromen-3-yl)methyl]piperidin-4-yl]methyl]-5,5-bis(4-fluorophenyl)-2-methylimidazol-4-one
PubChem CID10053732
Molecular FormulaC34H33F2N3O3
Molecular Weight569.65 g/mol
Exact Mass569.25
IUPAC Name3-[[1-[(5,7-dimethyl-4-oxochromen-3-yl)methyl]piperidin-4-yl]methyl]-5,5-bis(4-fluorophenyl)-2-methylimidazol-4-one
SMILESCC1=NC(c2ccc(F)cc2)(c2ccc(F)cc2)C(=O)N1CC1CCN(Cc2coc3cc(C)cc(C)c3c2=O)CC1
InChIInChI=1S/C34H33F2N3O3/c1-21-16-22(2)31-30(17-21)42-20-25(32(31)40)19-38-14-12-24(13-15-38)18-39-23(3)37-34(33(39)41,26-4-8-28(35)9-5-26)27-6-10-29(36)11-7-27/h4-11,16-17,20,24H,12-15,18-19H2,1-3H3
InChIKeyICCWAJWHYOKOLE-UHFFFAOYSA-N
XLogP6.10
TPSA66.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.65
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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
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-[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
3-[[1-[(6-Ethyl-4-oxochromen-3-yl)methyl]piperidin-4-yl]methyl]-5,5-bis(4-fluorophenyl)-2-methylimidazol-4-one
CID 9985459
3-[[1-[(6,8-Dimethyl-4-oxochromen-3-yl)methyl]piperidin-4-yl]methyl]-5,5-bis(4-fluorophenyl)-2-methylimidazol-4-one
CID 10053731
5,5-Bis(4-fluorophenyl)-3-[[1-[(6-methoxy-4-oxo-2,3-dihydrochromen-3-yl)methyl]piperidin-4-yl]methyl]-2-methylimidazol-4-one
CID 10076809
3-[[1-[(6-Chloro-4-oxochromen-3-yl)methyl]piperidin-4-yl]methyl]-5,5-bis(4-fluorophenyl)-2-methylimidazol-4-one
CID 10099644
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
5-(3-Fluorophenyl)-5-(4-fluorophenyl)-3-[3-[4-(2-methoxyphenyl)piperidin-1-yl]propyl]-2-methylimidazol-4-one
CID 10414237
3-[[1-[(6-Fluoro-4-oxochromen-3-yl)methyl]piperidin-4-yl]methyl]-5,5-bis(4-fluorophenyl)-2-methylimidazol-4-one
CID 10437773
5,5-bis(4-fluorophenyl)-3-[[1-[(6-hydroxy-4H-chromen-3-yl)methyl]piperidin-4-yl]methyl]-2-methylimidazol-4-one
CID 10460012

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[(5,7-dimethyl-4-oxochromen-3-yl)methyl]piperidin-4-yl]methyl]-5,5-bis(4-fluorophenyl)-2-methylimidazol-4-one?
The IUPAC name of 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) is 3-[[1-[(5,7-dimethyl-4-oxochromen-3-yl)methyl]piperidin-4-yl]methyl]-5,5-bis(4-fluorophenyl)-2-methylimidazol-4-one.
What is the SMILES notation for 3-[[1-[(5,7-dimethyl-4-oxochromen-3-yl)methyl]piperidin-4-yl]methyl]-5,5-bis(4-fluorophenyl)-2-methylimidazol-4-one?
The canonical SMILES for 3-[[1-[(5,7-dimethyl-4-oxochromen-3-yl)methyl]piperidin-4-yl]methyl]-5,5-bis(4-fluorophenyl)-2-methylimidazol-4-one is CC1=NC(c2ccc(F)cc2)(c2ccc(F)cc2)C(=O)N1CC1CCN(Cc2coc3cc(C)cc(C)c3c2=O)CC1.
What is the InChIKey of 3-[[1-[(5,7-dimethyl-4-oxochromen-3-yl)methyl]piperidin-4-yl]methyl]-5,5-bis(4-fluorophenyl)-2-methylimidazol-4-one?
The InChIKey is ICCWAJWHYOKOLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33F2N3O3/c1-21-16-22(2)31-30(17-21)42-20-25(32(31)40)19-38-14-12-24(13-15-38)18-39-23(3)37-34(33(39)41,26-4-8-28(35)9-5-26)27-6-10-29(36)11-7-27/h4-11,16-17,20,24H,12-15,18-19H2,1-3H3.
What are the key properties of 3-[[1-[(5,7-dimethyl-4-oxochromen-3-yl)methyl]piperidin-4-yl]methyl]-5,5-bis(4-fluorophenyl)-2-methylimidazol-4-one?
3-[[1-[(5,7-dimethyl-4-oxochromen-3-yl)methyl]piperidin-4-yl]methyl]-5,5-bis(4-fluorophenyl)-2-methylimidazol-4-one has a molecular weight of 569.65 g/mol, XLogP of 6.10, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[(5,7-dimethyl-4-oxochromen-3-yl)methyl]piperidin-4-yl]methyl]-5,5-bis(4-fluorophenyl)-2-methylimidazol-4-one is sourced from PubChem (CID 10053732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).