2-(2-pyridin-2-ylethyl)-2-[1-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-3H-isoindol-2-ium-1-one

C25H24F3N2O2+ — CID 87601747

IUPAC2-(2-pyridin-2-ylethyl)-2-[1-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-3H-isoindol-2-ium-1-one
SMILESCC(c1ccc(OCC(F)(F)F)cc1)[N+]1(CCc2ccccn2)Cc2ccccc2C1=O
InChIInChI=1S/C25H24F3N2O2/c1-18(19-9-11-22(12-10-19)32-17-25(26,27)28)30(15-13-21-7-4-5-14-29-21)16-20-6-2-3-8-23(20)24(30)31/h2-12,14,18H,13,15-17H2,1H3/q+1
InChIKeyIOFNBDGYSNVQSO-UHFFFAOYSA-N
MW441.47 g/mol
LogP5.50
Rot. Bonds7

About 2-(2-pyridin-2-ylethyl)-2-[1-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-3H-isoindol-2-ium-1-one

2-(2-pyridin-2-ylethyl)-2-[1-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-3H-isoindol-2-ium-1-one (PubChem CID 87601747) has the molecular formula C25H24F3N2O2+ and a molecular weight of 441.47 g/mol. Its IUPAC name is 2-(2-pyridin-2-ylethyl)-2-[1-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-3H-isoindol-2-ium-1-one.

Molecular Properties

Compound Name2-(2-pyridin-2-ylethyl)-2-[1-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-3H-isoindol-2-ium-1-one
PubChem CID87601747
Molecular FormulaC25H24F3N2O2+
Molecular Weight441.47 g/mol
Exact Mass441.18
IUPAC Name2-(2-pyridin-2-ylethyl)-2-[1-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-3H-isoindol-2-ium-1-one
SMILESCC(c1ccc(OCC(F)(F)F)cc1)[N+]1(CCc2ccccn2)Cc2ccccc2C1=O
InChIInChI=1S/C25H24F3N2O2/c1-18(19-9-11-22(12-10-19)32-17-25(26,27)28)30(15-13-21-7-4-5-14-29-21)16-20-6-2-3-8-23(20)24(30)31/h2-12,14,18H,13,15-17H2,1H3/q+1
InChIKeyIOFNBDGYSNVQSO-UHFFFAOYSA-N
XLogP5.50
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.47
LogP ≤ 55.50
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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Frequently Asked Questions

What is the IUPAC name of 2-(2-pyridin-2-ylethyl)-2-[1-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-3H-isoindol-2-ium-1-one?
The IUPAC name of 2-(2-pyridin-2-ylethyl)-2-[1-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-3H-isoindol-2-ium-1-one (CID 87601747) is 2-(2-pyridin-2-ylethyl)-2-[1-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-3H-isoindol-2-ium-1-one.
What is the SMILES notation for 2-(2-pyridin-2-ylethyl)-2-[1-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-3H-isoindol-2-ium-1-one?
The canonical SMILES for 2-(2-pyridin-2-ylethyl)-2-[1-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-3H-isoindol-2-ium-1-one is CC(c1ccc(OCC(F)(F)F)cc1)[N+]1(CCc2ccccn2)Cc2ccccc2C1=O.
What is the InChIKey of 2-(2-pyridin-2-ylethyl)-2-[1-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-3H-isoindol-2-ium-1-one?
The InChIKey is IOFNBDGYSNVQSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N2O2/c1-18(19-9-11-22(12-10-19)32-17-25(26,27)28)30(15-13-21-7-4-5-14-29-21)16-20-6-2-3-8-23(20)24(30)31/h2-12,14,18H,13,15-17H2,1H3/q+1.
What are the key properties of 2-(2-pyridin-2-ylethyl)-2-[1-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-3H-isoindol-2-ium-1-one?
2-(2-pyridin-2-ylethyl)-2-[1-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-3H-isoindol-2-ium-1-one has a molecular weight of 441.47 g/mol, XLogP of 5.50, 7 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-[1-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-3H-isoindol-2-ium-1-one is sourced from PubChem (CID 87601747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).