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

C23H19ClF3N2O2+ — CID 87591002

IUPAC4-chloro-2-(2-pyridin-2-ylethyl)-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-2-ium-1-one
SMILESO=C1c2cccc(Cl)c2C[N+]1(CCc1ccccn1)Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C23H19ClF3N2O2/c24-21-6-3-5-19-20(21)15-29(22(19)30,13-11-17-4-1-2-12-28-17)14-16-7-9-18(10-8-16)31-23(25,26)27/h1-10,12H,11,13-15H2/q+1
InChIKeyMAHSECJAOVIKCV-UHFFFAOYSA-N
MW447.86 g/mol
LogP5.55
Rot. Bonds6

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

4-chloro-2-(2-pyridin-2-ylethyl)-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-2-ium-1-one (PubChem CID 87591002) has the molecular formula C23H19ClF3N2O2+ and a molecular weight of 447.86 g/mol. Its IUPAC name is 4-chloro-2-(2-pyridin-2-ylethyl)-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-2-ium-1-one.

Molecular Properties

Compound Name4-chloro-2-(2-pyridin-2-ylethyl)-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-2-ium-1-one
PubChem CID87591002
Molecular FormulaC23H19ClF3N2O2+
Molecular Weight447.86 g/mol
Exact Mass447.11
IUPAC Name4-chloro-2-(2-pyridin-2-ylethyl)-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-2-ium-1-one
SMILESO=C1c2cccc(Cl)c2C[N+]1(CCc1ccccn1)Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C23H19ClF3N2O2/c24-21-6-3-5-19-20(21)15-29(22(19)30,13-11-17-4-1-2-12-28-17)14-16-7-9-18(10-8-16)31-23(25,26)27/h1-10,12H,11,13-15H2/q+1
InChIKeyMAHSECJAOVIKCV-UHFFFAOYSA-N
XLogP5.55
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.86
LogP ≤ 55.55
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 4-chloro-2-(2-pyridin-2-ylethyl)-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-2-ium-1-one?
The IUPAC name of 4-chloro-2-(2-pyridin-2-ylethyl)-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-2-ium-1-one (CID 87591002) is 4-chloro-2-(2-pyridin-2-ylethyl)-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-2-ium-1-one.
What is the SMILES notation for 4-chloro-2-(2-pyridin-2-ylethyl)-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-2-ium-1-one?
The canonical SMILES for 4-chloro-2-(2-pyridin-2-ylethyl)-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-2-ium-1-one is O=C1c2cccc(Cl)c2C[N+]1(CCc1ccccn1)Cc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 4-chloro-2-(2-pyridin-2-ylethyl)-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-2-ium-1-one?
The InChIKey is MAHSECJAOVIKCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClF3N2O2/c24-21-6-3-5-19-20(21)15-29(22(19)30,13-11-17-4-1-2-12-28-17)14-16-7-9-18(10-8-16)31-23(25,26)27/h1-10,12H,11,13-15H2/q+1.
What are the key properties of 4-chloro-2-(2-pyridin-2-ylethyl)-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-2-ium-1-one?
4-chloro-2-(2-pyridin-2-ylethyl)-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-2-ium-1-one has a molecular weight of 447.86 g/mol, XLogP of 5.55, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(2-pyridin-2-ylethyl)-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-2-ium-1-one is sourced from PubChem (CID 87591002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).