4-[3-oxo-7-[[4-[[4-(trifluoromethyl)imidazol-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione

C26H22F3N3O4 — CID 58388896

IUPAC4-[3-oxo-7-[[4-[[4-(trifluoromethyl)imidazol-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione
SMILESO=C1CCC(N2Cc3c(OCc4ccc(Cn5cnc(C(F)(F)F)c5)cc4)cccc3C2=O)C(=O)C1
InChIInChI=1S/C26H22F3N3O4/c27-26(28,29)24-13-31(15-30-24)11-16-4-6-17(7-5-16)14-36-23-3-1-2-19-20(23)12-32(25(19)35)21-9-8-18(33)10-22(21)34/h1-7,13,15,21H,8-12,14H2
InChIKeyBQMNRMYXQFFNGT-UHFFFAOYSA-N
MW497.47 g/mol
LogP4.18
Rot. Bonds6

About 4-[3-oxo-7-[[4-[[4-(trifluoromethyl)imidazol-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione

4-[3-oxo-7-[[4-[[4-(trifluoromethyl)imidazol-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione (PubChem CID 58388896) has the molecular formula C26H22F3N3O4 and a molecular weight of 497.47 g/mol. Its IUPAC name is 4-[3-oxo-7-[[4-[[4-(trifluoromethyl)imidazol-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione.

Molecular Properties

Compound Name4-[3-oxo-7-[[4-[[4-(trifluoromethyl)imidazol-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione
PubChem CID58388896
Molecular FormulaC26H22F3N3O4
Molecular Weight497.47 g/mol
Exact Mass497.16
IUPAC Name4-[3-oxo-7-[[4-[[4-(trifluoromethyl)imidazol-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione
SMILESO=C1CCC(N2Cc3c(OCc4ccc(Cn5cnc(C(F)(F)F)c5)cc4)cccc3C2=O)C(=O)C1
InChIInChI=1S/C26H22F3N3O4/c27-26(28,29)24-13-31(15-30-24)11-16-4-6-17(7-5-16)14-36-23-3-1-2-19-20(23)12-32(25(19)35)21-9-8-18(33)10-22(21)34/h1-7,13,15,21H,8-12,14H2
InChIKeyBQMNRMYXQFFNGT-UHFFFAOYSA-N
XLogP4.18
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.47
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

4-(4-Fluorobenzoyl)-1-(3-imidazol-1-ylpropyl)-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 145919938
3-[3-oxo-7-[[4-[[4-(trifluoromethyl)imidazol-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 53353998
4-[3-oxo-7-[[4-[[2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione
CID 58389009
3-[3-oxo-7-[[4-[[2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 58389030
4-[7-[[4-[[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione
CID 58389071
2-(2,6-dioxopiperidin-3-yl)-4-[[4-[[2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]methyl]phenyl]methoxy]isoindole-1,3-dione
CID 58389223
2-(2,4-dioxocyclohexyl)-4-[[4-[[2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]methyl]phenyl]methoxy]isoindole-1,3-dione
CID 58389255
[4-[(1R)-1-[2,3-dimethyl-4-[3-(4-methylimidazol-1-yl)propoxy]phenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 58588762
(R)-2-(2-(1-(6,8-Difluorochroman-3-yl)-1H-imidazol-5-yl)ethyl)isoindoline-1,3-dione
CID 59280441
2-[2-[3-(6,8-difluoro-3,4-dihydro-2H-chromen-3-yl)imidazol-4-yl]ethyl]isoindole-1,3-dione
CID 68409613
(5S)-5-ethyl-7-[(4-fluorophenyl)methyl]-5-(2-methoxy-4-methylphenyl)-8H-imidazo[1,5-a]pyrazin-6-one
CID 68653142
5-ethyl-7-[(4-fluorophenyl)methyl]-5-(2-methoxy-4-methylphenyl)-8H-imidazo[1,5-a]pyrazin-6-one
CID 68653145

Frequently Asked Questions

What is the IUPAC name of 4-[3-oxo-7-[[4-[[4-(trifluoromethyl)imidazol-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione?
The IUPAC name of 4-[3-oxo-7-[[4-[[4-(trifluoromethyl)imidazol-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione (CID 58388896) is 4-[3-oxo-7-[[4-[[4-(trifluoromethyl)imidazol-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione.
What is the SMILES notation for 4-[3-oxo-7-[[4-[[4-(trifluoromethyl)imidazol-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione?
The canonical SMILES for 4-[3-oxo-7-[[4-[[4-(trifluoromethyl)imidazol-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione is O=C1CCC(N2Cc3c(OCc4ccc(Cn5cnc(C(F)(F)F)c5)cc4)cccc3C2=O)C(=O)C1.
What is the InChIKey of 4-[3-oxo-7-[[4-[[4-(trifluoromethyl)imidazol-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione?
The InChIKey is BQMNRMYXQFFNGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3N3O4/c27-26(28,29)24-13-31(15-30-24)11-16-4-6-17(7-5-16)14-36-23-3-1-2-19-20(23)12-32(25(19)35)21-9-8-18(33)10-22(21)34/h1-7,13,15,21H,8-12,14H2.
What are the key properties of 4-[3-oxo-7-[[4-[[4-(trifluoromethyl)imidazol-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione?
4-[3-oxo-7-[[4-[[4-(trifluoromethyl)imidazol-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione has a molecular weight of 497.47 g/mol, XLogP of 4.18, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-oxo-7-[[4-[[4-(trifluoromethyl)imidazol-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione is sourced from PubChem (CID 58388896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).