ethane;1-methyl-4-(trifluoromethoxy)benzene;5-(2-pyridin-3-ylethyl)-2,3-dihydroisoindol-1-one

C25H27F3N2O2 — CID 143187932

IUPACethane;1-methyl-4-(trifluoromethoxy)benzene;5-(2-pyridin-3-ylethyl)-2,3-dihydroisoindol-1-one
SMILESCC.Cc1ccc(OC(F)(F)F)cc1.O=C1NCc2cc(CCc3cccnc3)ccc21
InChIInChI=1S/C15H14N2O.C8H7F3O.C2H6/c18-15-14-6-5-11(8-13(14)10-17-15)3-4-12-2-1-7-16-9-12;1-6-2-4-7(5-3-6)12-8(9,10)11;1-2/h1-2,5-9H,3-4,10H2,(H,17,18);2-5H,1H3;1-2H3
InChIKeyVPMMEXYNLCMELK-UHFFFAOYSA-N
MW444.50 g/mol
LogP6.03
Rot. Bonds4

About ethane;1-methyl-4-(trifluoromethoxy)benzene;5-(2-pyridin-3-ylethyl)-2,3-dihydroisoindol-1-one

ethane;1-methyl-4-(trifluoromethoxy)benzene;5-(2-pyridin-3-ylethyl)-2,3-dihydroisoindol-1-one (PubChem CID 143187932) has the molecular formula C25H27F3N2O2 and a molecular weight of 444.50 g/mol. Its IUPAC name is ethane;1-methyl-4-(trifluoromethoxy)benzene;5-(2-pyridin-3-ylethyl)-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Nameethane;1-methyl-4-(trifluoromethoxy)benzene;5-(2-pyridin-3-ylethyl)-2,3-dihydroisoindol-1-one
PubChem CID143187932
Molecular FormulaC25H27F3N2O2
Molecular Weight444.50 g/mol
Exact Mass444.20
IUPAC Nameethane;1-methyl-4-(trifluoromethoxy)benzene;5-(2-pyridin-3-ylethyl)-2,3-dihydroisoindol-1-one
SMILESCC.Cc1ccc(OC(F)(F)F)cc1.O=C1NCc2cc(CCc3cccnc3)ccc21
InChIInChI=1S/C15H14N2O.C8H7F3O.C2H6/c18-15-14-6-5-11(8-13(14)10-17-15)3-4-12-2-1-7-16-9-12;1-6-2-4-7(5-3-6)12-8(9,10)11;1-2/h1-2,5-9H,3-4,10H2,(H,17,18);2-5H,1H3;1-2H3
InChIKeyVPMMEXYNLCMELK-UHFFFAOYSA-N
XLogP6.03
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.50
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze ethane;1-methyl-4-(trifluoromethoxy)benzene;5-(2-pyridin-3-ylethyl)-2,3-dihydroisoindol-1-one with MolForge

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Related Compounds

5-[3-[2-pyridin-3-ylethyl(pyridin-4-ylmethyl)amino]propoxy]-2,3-dihydroisoindol-1-one;trihydrochloride
CID 66960554
7-methyl-5-[(pyridin-3-ylmethylamino)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one
CID 11626369
N-methyl-3-pyridin-3-yl-N-[[4-(trifluoromethoxy)phenyl]methyl]propanamide
CID 134003798
2-methyl-1-(pyridin-3-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]pyrrole-3-carboxylic acid
CID 56670245
N-(2-pyridin-3-ylethyl)-4-(trifluoromethoxy)benzamide
CID 39559682
1-methyl-4-[[3-(trifluoromethoxy)phenyl]methoxy]benzene
CID 143173489
1-[(4-methoxyphenyl)methyl]-7-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione
CID 71183089
2-pyridin-3-yl-1-[4-(trifluoromethoxy)phenyl]ethanol
CID 104735698
ethane;1-fluoro-4-methylbenzene;1-methyl-4-(trifluoromethoxy)benzene
CID 144678762
1-(2-phenylethyl)-4-(trifluoromethoxy)benzene
CID 91341581
3-[2-[4-[3-methyl-4-(2-methylphenyl)phenoxy]phenyl]ethyl]pyridine
CID 164954543
methane;1-methyl-4-(trifluoromethoxy)benzene
CID 160675977

Frequently Asked Questions

What is the IUPAC name of ethane;1-methyl-4-(trifluoromethoxy)benzene;5-(2-pyridin-3-ylethyl)-2,3-dihydroisoindol-1-one?
The IUPAC name of ethane;1-methyl-4-(trifluoromethoxy)benzene;5-(2-pyridin-3-ylethyl)-2,3-dihydroisoindol-1-one (CID 143187932) is ethane;1-methyl-4-(trifluoromethoxy)benzene;5-(2-pyridin-3-ylethyl)-2,3-dihydroisoindol-1-one.
What is the SMILES notation for ethane;1-methyl-4-(trifluoromethoxy)benzene;5-(2-pyridin-3-ylethyl)-2,3-dihydroisoindol-1-one?
The canonical SMILES for ethane;1-methyl-4-(trifluoromethoxy)benzene;5-(2-pyridin-3-ylethyl)-2,3-dihydroisoindol-1-one is CC.Cc1ccc(OC(F)(F)F)cc1.O=C1NCc2cc(CCc3cccnc3)ccc21.
What is the InChIKey of ethane;1-methyl-4-(trifluoromethoxy)benzene;5-(2-pyridin-3-ylethyl)-2,3-dihydroisoindol-1-one?
The InChIKey is VPMMEXYNLCMELK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O.C8H7F3O.C2H6/c18-15-14-6-5-11(8-13(14)10-17-15)3-4-12-2-1-7-16-9-12;1-6-2-4-7(5-3-6)12-8(9,10)11;1-2/h1-2,5-9H,3-4,10H2,(H,17,18);2-5H,1H3;1-2H3.
What are the key properties of ethane;1-methyl-4-(trifluoromethoxy)benzene;5-(2-pyridin-3-ylethyl)-2,3-dihydroisoindol-1-one?
ethane;1-methyl-4-(trifluoromethoxy)benzene;5-(2-pyridin-3-ylethyl)-2,3-dihydroisoindol-1-one has a molecular weight of 444.50 g/mol, XLogP of 6.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-methyl-4-(trifluoromethoxy)benzene;5-(2-pyridin-3-ylethyl)-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 143187932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).