2-(2-pyridin-2-ylethyl)-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-2-ium-1-one

C23H20F3N2O2+ — CID 91345478

IUPAC2-(2-pyridin-2-ylethyl)-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-2-ium-1-one
SMILESO=C1c2ccccc2C[N+]1(CCc1ccccn1)Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C23H20F3N2O2/c24-23(25,26)30-20-10-8-17(9-11-20)15-28(14-12-19-6-3-4-13-27-19)16-18-5-1-2-7-21(18)22(28)29/h1-11,13H,12,14-16H2/q+1
InChIKeyQQEFQSXWDWRGSM-UHFFFAOYSA-N
MW413.42 g/mol
LogP4.89
Rot. Bonds6

About 2-(2-pyridin-2-ylethyl)-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-2-ium-1-one

2-(2-pyridin-2-ylethyl)-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-2-ium-1-one (PubChem CID 91345478) has the molecular formula C23H20F3N2O2+ and a molecular weight of 413.42 g/mol. Its IUPAC name is 2-(2-pyridin-2-ylethyl)-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-2-ium-1-one.

Molecular Properties

Compound Name2-(2-pyridin-2-ylethyl)-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-2-ium-1-one
PubChem CID91345478
Molecular FormulaC23H20F3N2O2+
Molecular Weight413.42 g/mol
Exact Mass413.15
IUPAC Name2-(2-pyridin-2-ylethyl)-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-2-ium-1-one
SMILESO=C1c2ccccc2C[N+]1(CCc1ccccn1)Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C23H20F3N2O2/c24-23(25,26)30-20-10-8-17(9-11-20)15-28(14-12-19-6-3-4-13-27-19)16-18-5-1-2-7-21(18)22(28)29/h1-11,13H,12,14-16H2/q+1
InChIKeyQQEFQSXWDWRGSM-UHFFFAOYSA-N
XLogP4.89
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.42
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-pyridin-2-yl-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanamine
CID 28579124
4-(pyridin-2-ylmethyl)-7-[2-[4-(trifluoromethoxy)phenyl]ethyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 160765920
7-methyl-3-oxo-2-(2-pyridin-2-ylethyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide
CID 44545169
N-[2-amino-6-(2-pyridin-2-ylethyl)-3-pyridinyl]-2-[4-(trifluoromethoxy)phenyl]benzamide
CID 91559426
2-[[4-(trifluoromethoxy)phenyl]methyl]pyrimidine
CID 68630973
1-(2-phenylethyl)-4-(trifluoromethoxy)benzene
CID 91341581
N-(pyridin-2-ylmethyl)-1-[4-(trifluoromethoxy)phenyl]ethanamine
CID 43195719
N-[3-(pyridin-2-ylmethoxy)phenyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 43069660
N-methyl-2-pyridin-2-yl-1-[4-(trifluoromethoxy)phenyl]ethanamine
CID 116628886
2-(3-oxo-1H-isoindol-2-yl)-N-[2-[4-(trifluoromethoxy)phenyl]ethyl]acetamide
CID 178076823
6-N-(2-pyridin-2-ylethyl)-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine
CID 117091899
7-chloro-5-(pyridin-2-ylmethoxy)-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-dihydroisoindole-1-carbaldehyde
CID 174526614

Frequently Asked Questions

What is the IUPAC name of 2-(2-pyridin-2-ylethyl)-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-2-ium-1-one?
The IUPAC name of 2-(2-pyridin-2-ylethyl)-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-2-ium-1-one (CID 91345478) is 2-(2-pyridin-2-ylethyl)-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-2-ium-1-one.
What is the SMILES notation for 2-(2-pyridin-2-ylethyl)-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-2-ium-1-one?
The canonical SMILES for 2-(2-pyridin-2-ylethyl)-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-2-ium-1-one is O=C1c2ccccc2C[N+]1(CCc1ccccn1)Cc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 2-(2-pyridin-2-ylethyl)-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-2-ium-1-one?
The InChIKey is QQEFQSXWDWRGSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N2O2/c24-23(25,26)30-20-10-8-17(9-11-20)15-28(14-12-19-6-3-4-13-27-19)16-18-5-1-2-7-21(18)22(28)29/h1-11,13H,12,14-16H2/q+1.
What are the key properties of 2-(2-pyridin-2-ylethyl)-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-2-ium-1-one?
2-(2-pyridin-2-ylethyl)-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-2-ium-1-one has a molecular weight of 413.42 g/mol, XLogP of 4.89, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-pyridin-2-ylethyl)-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-2-ium-1-one is sourced from PubChem (CID 91345478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).