3-[3-oxo-7-[[4-[[4-(trifluoromethyl)imidazol-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione

C25H21F3N4O4 — CID 53353998

IUPAC3-[3-oxo-7-[[4-[[4-(trifluoromethyl)imidazol-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3c(OCc4ccc(Cn5cnc(C(F)(F)F)c5)cc4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C25H21F3N4O4/c26-25(27,28)21-12-31(14-29-21)10-15-4-6-16(7-5-15)13-36-20-3-1-2-17-18(20)11-32(24(17)35)19-8-9-22(33)30-23(19)34/h1-7,12,14,19H,8-11,13H2,(H,30,33,34)
InChIKeyWWXBFVLYEZWZBJ-UHFFFAOYSA-N
MW498.46 g/mol
LogP3.29
Rot. Bonds6

About 3-[3-oxo-7-[[4-[[4-(trifluoromethyl)imidazol-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione

3-[3-oxo-7-[[4-[[4-(trifluoromethyl)imidazol-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 53353998) has the molecular formula C25H21F3N4O4 and a molecular weight of 498.46 g/mol. Its IUPAC name is 3-[3-oxo-7-[[4-[[4-(trifluoromethyl)imidazol-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[3-oxo-7-[[4-[[4-(trifluoromethyl)imidazol-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID53353998
Molecular FormulaC25H21F3N4O4
Molecular Weight498.46 g/mol
Exact Mass498.15
IUPAC Name3-[3-oxo-7-[[4-[[4-(trifluoromethyl)imidazol-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3c(OCc4ccc(Cn5cnc(C(F)(F)F)c5)cc4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C25H21F3N4O4/c26-25(27,28)21-12-31(14-29-21)10-15-4-6-16(7-5-15)13-36-20-3-1-2-17-18(20)11-32(24(17)35)19-8-9-22(33)30-23(19)34/h1-7,12,14,19H,8-11,13H2,(H,30,33,34)
InChIKeyWWXBFVLYEZWZBJ-UHFFFAOYSA-N
XLogP3.29
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.46
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-[3-oxo-7-[[4-[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 67334013
3-[7-[[4-[[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 156014087
2-[4-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 156016966
Tak1-IN-2
CID 162640852
2-[5-[[2-(difluoromethoxy)phenyl]methyl-[2-(methylamino)-2-oxoethyl]carbamoyl]-1H-imidazole-2-carbonyl]-1,3-dihydroisoindole-5-carboxamide
CID 162652696
dBRD4-BD1
CID 165437254
4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-3-(2-methoxyethoxy)-N-[3-(trifluoromethyl)phenyl]benzamide
CID 90283226
(4-(5-(((5-Fluoro-2,3-dihydrobenzofuran-4-
CID 139346171
N-[(1R)-1-(1-methylimidazol-4-yl)ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide
CID 155213843
N-[(1S)-1-(1-methylimidazol-4-yl)ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide
CID 155213904
N-(5-fluoro-2,3-dihydro-1-benzofuran-3-yl)-3-methoxy-4-(4-methylimidazol-1-yl)benzamide
CID 70687594
US12421225, Example 334
CID 177858988

Frequently Asked Questions

What is the IUPAC name of 3-[3-oxo-7-[[4-[[4-(trifluoromethyl)imidazol-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[3-oxo-7-[[4-[[4-(trifluoromethyl)imidazol-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione (CID 53353998) is 3-[3-oxo-7-[[4-[[4-(trifluoromethyl)imidazol-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[3-oxo-7-[[4-[[4-(trifluoromethyl)imidazol-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[3-oxo-7-[[4-[[4-(trifluoromethyl)imidazol-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3c(OCc4ccc(Cn5cnc(C(F)(F)F)c5)cc4)cccc3C2=O)C(=O)N1.
What is the InChIKey of 3-[3-oxo-7-[[4-[[4-(trifluoromethyl)imidazol-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is WWXBFVLYEZWZBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N4O4/c26-25(27,28)21-12-31(14-29-21)10-15-4-6-16(7-5-15)13-36-20-3-1-2-17-18(20)11-32(24(17)35)19-8-9-22(33)30-23(19)34/h1-7,12,14,19H,8-11,13H2,(H,30,33,34).
What are the key properties of 3-[3-oxo-7-[[4-[[4-(trifluoromethyl)imidazol-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[3-oxo-7-[[4-[[4-(trifluoromethyl)imidazol-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 498.46 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-oxo-7-[[4-[[4-(trifluoromethyl)imidazol-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 53353998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).