5-[(2,6-dimethyl-4-phenyl-3-pyridinyl)methoxy]-2-[2-(trifluoromethoxy)ethyl]-3H-isoindol-1-one

C25H23F3N2O3 — CID 53472126

IUPAC5-[(2,6-dimethyl-4-phenyl-3-pyridinyl)methoxy]-2-[2-(trifluoromethoxy)ethyl]-3H-isoindol-1-one
SMILESCc1cc(-c2ccccc2)c(COc2ccc3c(c2)CN(CCOC(F)(F)F)C3=O)c(C)n1
InChIInChI=1S/C25H23F3N2O3/c1-16-12-22(18-6-4-3-5-7-18)23(17(2)29-16)15-32-20-8-9-21-19(13-20)14-30(24(21)31)10-11-33-25(26,27)28/h3-9,12-13H,10-11,14-15H2,1-2H3
InChIKeyJLWWJMIMSSXSPK-UHFFFAOYSA-N
MW456.46 g/mol
LogP5.44
Rot. Bonds7

About 5-[(2,6-dimethyl-4-phenyl-3-pyridinyl)methoxy]-2-[2-(trifluoromethoxy)ethyl]-3H-isoindol-1-one

5-[(2,6-dimethyl-4-phenyl-3-pyridinyl)methoxy]-2-[2-(trifluoromethoxy)ethyl]-3H-isoindol-1-one (PubChem CID 53472126) has the molecular formula C25H23F3N2O3 and a molecular weight of 456.46 g/mol. Its IUPAC name is 5-[(2,6-dimethyl-4-phenyl-3-pyridinyl)methoxy]-2-[2-(trifluoromethoxy)ethyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name5-[(2,6-dimethyl-4-phenyl-3-pyridinyl)methoxy]-2-[2-(trifluoromethoxy)ethyl]-3H-isoindol-1-one
PubChem CID53472126
Molecular FormulaC25H23F3N2O3
Molecular Weight456.46 g/mol
Exact Mass456.17
IUPAC Name5-[(2,6-dimethyl-4-phenyl-3-pyridinyl)methoxy]-2-[2-(trifluoromethoxy)ethyl]-3H-isoindol-1-one
SMILESCc1cc(-c2ccccc2)c(COc2ccc3c(c2)CN(CCOC(F)(F)F)C3=O)c(C)n1
InChIInChI=1S/C25H23F3N2O3/c1-16-12-22(18-6-4-3-5-7-18)23(17(2)29-16)15-32-20-8-9-21-19(13-20)14-30(24(21)31)10-11-33-25(26,27)28/h3-9,12-13H,10-11,14-15H2,1-2H3
InChIKeyJLWWJMIMSSXSPK-UHFFFAOYSA-N
XLogP5.44
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.46
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5-[(2,6-dimethyl-4-phenyl-3-pyridinyl)methoxy]-2-[2-(trifluoromethoxy)ethyl]-3H-isoindol-1-one with MolForge

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Related Compounds

5-[(4-phenyl-3-pyridinyl)methoxy]-2-[2-(trifluoromethoxy)ethyl]-3H-isoindol-1-one
CID 67435089
5-[(5-phenyl-1H-pyrazol-4-yl)methoxy]-2-[2-(trifluoromethoxy)ethyl]-3H-isoindol-1-one
CID 68722564
2-butyl-5-[(2,6-dimethyl-4-phenyl-3-pyridinyl)methylamino]-3H-isoindol-1-one
CID 67434332
2-butyl-5-[(2-chloro-4-phenyl-3-pyridinyl)methoxy]-3H-isoindol-1-one
CID 53472170
2-methyl-5-[[2-methyl-4-(trifluoromethyl)furan-3-yl]methoxy]-3H-isoindol-1-one
CID 166409301
2-propyl-5-[[5-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methoxy]-3H-isoindol-1-one
CID 68722195
5-methoxy-2-(2-methoxyethyl)-3H-isoindol-1-one
CID 22594208
2-chloro-5-[3-[[1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-5-yl]oxymethyl]phenyl]benzoic acid
CID 50994050
2-ethyl-5-[[5-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methoxy]-3H-isoindol-1-one
CID 68721768
2-chloro-5-[3-[[2-(3-methylbutyl)-1-oxo-3H-isoindol-5-yl]oxymethyl]phenyl]benzoic acid
CID 50994051
2-(4,4,4-trifluorobutyl)-5-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methoxy]-3H-isoindol-1-one
CID 87549497
2-methyl-5-propoxy-3H-isoindol-1-one
CID 143666235

Frequently Asked Questions

What is the IUPAC name of 5-[(2,6-dimethyl-4-phenyl-3-pyridinyl)methoxy]-2-[2-(trifluoromethoxy)ethyl]-3H-isoindol-1-one?
The IUPAC name of 5-[(2,6-dimethyl-4-phenyl-3-pyridinyl)methoxy]-2-[2-(trifluoromethoxy)ethyl]-3H-isoindol-1-one (CID 53472126) is 5-[(2,6-dimethyl-4-phenyl-3-pyridinyl)methoxy]-2-[2-(trifluoromethoxy)ethyl]-3H-isoindol-1-one.
What is the SMILES notation for 5-[(2,6-dimethyl-4-phenyl-3-pyridinyl)methoxy]-2-[2-(trifluoromethoxy)ethyl]-3H-isoindol-1-one?
The canonical SMILES for 5-[(2,6-dimethyl-4-phenyl-3-pyridinyl)methoxy]-2-[2-(trifluoromethoxy)ethyl]-3H-isoindol-1-one is Cc1cc(-c2ccccc2)c(COc2ccc3c(c2)CN(CCOC(F)(F)F)C3=O)c(C)n1.
What is the InChIKey of 5-[(2,6-dimethyl-4-phenyl-3-pyridinyl)methoxy]-2-[2-(trifluoromethoxy)ethyl]-3H-isoindol-1-one?
The InChIKey is JLWWJMIMSSXSPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N2O3/c1-16-12-22(18-6-4-3-5-7-18)23(17(2)29-16)15-32-20-8-9-21-19(13-20)14-30(24(21)31)10-11-33-25(26,27)28/h3-9,12-13H,10-11,14-15H2,1-2H3.
What are the key properties of 5-[(2,6-dimethyl-4-phenyl-3-pyridinyl)methoxy]-2-[2-(trifluoromethoxy)ethyl]-3H-isoindol-1-one?
5-[(2,6-dimethyl-4-phenyl-3-pyridinyl)methoxy]-2-[2-(trifluoromethoxy)ethyl]-3H-isoindol-1-one has a molecular weight of 456.46 g/mol, XLogP of 5.44, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,6-dimethyl-4-phenyl-3-pyridinyl)methoxy]-2-[2-(trifluoromethoxy)ethyl]-3H-isoindol-1-one is sourced from PubChem (CID 53472126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).