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

C34H33F2N3O4 — CID 142917803

IUPAC3-[[1-[(6-ethoxy-4-oxochromen-3-yl)methyl]piperidin-4-yl]methyl]-5,5-bis(4-fluorophenyl)-2-methylimidazol-4-one
SMILESCCOc1ccc2occ(CN3CCC(CN4C(=O)C(c5ccc(F)cc5)(c5ccc(F)cc5)N=C4C)CC3)c(=O)c2c1
InChIInChI=1S/C34H33F2N3O4/c1-3-42-29-12-13-31-30(18-29)32(40)24(21-43-31)20-38-16-14-23(15-17-38)19-39-22(2)37-34(33(39)41,25-4-8-27(35)9-5-25)26-6-10-28(36)11-7-26/h4-13,18,21,23H,3,14-17,19-20H2,1-2H3
InChIKeyCAGNPYIMAXOCQM-UHFFFAOYSA-N
MW585.65 g/mol
LogP5.89
Rot. Bonds8

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

3-[[1-[(6-ethoxy-4-oxochromen-3-yl)methyl]piperidin-4-yl]methyl]-5,5-bis(4-fluorophenyl)-2-methylimidazol-4-one (PubChem CID 142917803) has the molecular formula C34H33F2N3O4 and a molecular weight of 585.65 g/mol. Its IUPAC name is 3-[[1-[(6-ethoxy-4-oxochromen-3-yl)methyl]piperidin-4-yl]methyl]-5,5-bis(4-fluorophenyl)-2-methylimidazol-4-one.

Molecular Properties

Compound Name3-[[1-[(6-ethoxy-4-oxochromen-3-yl)methyl]piperidin-4-yl]methyl]-5,5-bis(4-fluorophenyl)-2-methylimidazol-4-one
PubChem CID142917803
Molecular FormulaC34H33F2N3O4
Molecular Weight585.65 g/mol
Exact Mass585.24
IUPAC Name3-[[1-[(6-ethoxy-4-oxochromen-3-yl)methyl]piperidin-4-yl]methyl]-5,5-bis(4-fluorophenyl)-2-methylimidazol-4-one
SMILESCCOc1ccc2occ(CN3CCC(CN4C(=O)C(c5ccc(F)cc5)(c5ccc(F)cc5)N=C4C)CC3)c(=O)c2c1
InChIInChI=1S/C34H33F2N3O4/c1-3-42-29-12-13-31-30(18-29)32(40)24(21-43-31)20-38-16-14-23(15-17-38)19-39-22(2)37-34(33(39)41,25-4-8-27(35)9-5-25)26-6-10-28(36)11-7-26/h4-13,18,21,23H,3,14-17,19-20H2,1-2H3
InChIKeyCAGNPYIMAXOCQM-UHFFFAOYSA-N
XLogP5.89
TPSA75.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.65
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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
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-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-[(6-ethoxy-4-oxochromen-3-yl)methyl]piperidin-4-yl]methyl]-5,5-bis(4-fluorophenyl)-2-methylimidazol-4-one?
The IUPAC name of 3-[[1-[(6-ethoxy-4-oxochromen-3-yl)methyl]piperidin-4-yl]methyl]-5,5-bis(4-fluorophenyl)-2-methylimidazol-4-one (CID 142917803) is 3-[[1-[(6-ethoxy-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-[(6-ethoxy-4-oxochromen-3-yl)methyl]piperidin-4-yl]methyl]-5,5-bis(4-fluorophenyl)-2-methylimidazol-4-one?
The canonical SMILES for 3-[[1-[(6-ethoxy-4-oxochromen-3-yl)methyl]piperidin-4-yl]methyl]-5,5-bis(4-fluorophenyl)-2-methylimidazol-4-one is CCOc1ccc2occ(CN3CCC(CN4C(=O)C(c5ccc(F)cc5)(c5ccc(F)cc5)N=C4C)CC3)c(=O)c2c1.
What is the InChIKey of 3-[[1-[(6-ethoxy-4-oxochromen-3-yl)methyl]piperidin-4-yl]methyl]-5,5-bis(4-fluorophenyl)-2-methylimidazol-4-one?
The InChIKey is CAGNPYIMAXOCQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33F2N3O4/c1-3-42-29-12-13-31-30(18-29)32(40)24(21-43-31)20-38-16-14-23(15-17-38)19-39-22(2)37-34(33(39)41,25-4-8-27(35)9-5-25)26-6-10-28(36)11-7-26/h4-13,18,21,23H,3,14-17,19-20H2,1-2H3.
What are the key properties of 3-[[1-[(6-ethoxy-4-oxochromen-3-yl)methyl]piperidin-4-yl]methyl]-5,5-bis(4-fluorophenyl)-2-methylimidazol-4-one?
3-[[1-[(6-ethoxy-4-oxochromen-3-yl)methyl]piperidin-4-yl]methyl]-5,5-bis(4-fluorophenyl)-2-methylimidazol-4-one has a molecular weight of 585.65 g/mol, XLogP of 5.89, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[(6-ethoxy-4-oxochromen-3-yl)methyl]piperidin-4-yl]methyl]-5,5-bis(4-fluorophenyl)-2-methylimidazol-4-one is sourced from PubChem (CID 142917803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).