2-[[5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]isoindole-1,3-dione;ethane

C22H17ClF3N3O2 — CID 144826339

IUPAC2-[[5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]isoindole-1,3-dione;ethane
SMILESCC.O=C1c2ccccc2C(=O)N1Cc1cc(-c2ccc(C(F)(F)F)nc2)c(Cl)cn1
InChIInChI=1S/C20H11ClF3N3O2.C2H6/c21-16-9-25-12(7-15(16)11-5-6-17(26-8-11)20(22,23)24)10-27-18(28)13-3-1-2-4-14(13)19(27)29;1-2/h1-9H,10H2;1-2H3
InChIKeyMRVKLTJFKAAALD-UHFFFAOYSA-N
MW447.84 g/mol
LogP5.64
Rot. Bonds3

About 2-[[5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]isoindole-1,3-dione;ethane

2-[[5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]isoindole-1,3-dione;ethane (PubChem CID 144826339) has the molecular formula C22H17ClF3N3O2 and a molecular weight of 447.84 g/mol. Its IUPAC name is 2-[[5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]isoindole-1,3-dione;ethane.

Molecular Properties

Compound Name2-[[5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]isoindole-1,3-dione;ethane
PubChem CID144826339
Molecular FormulaC22H17ClF3N3O2
Molecular Weight447.84 g/mol
Exact Mass447.10
IUPAC Name2-[[5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]isoindole-1,3-dione;ethane
SMILESCC.O=C1c2ccccc2C(=O)N1Cc1cc(-c2ccc(C(F)(F)F)nc2)c(Cl)cn1
InChIInChI=1S/C20H11ClF3N3O2.C2H6/c21-16-9-25-12(7-15(16)11-5-6-17(26-8-11)20(22,23)24)10-27-18(28)13-3-1-2-4-14(13)19(27)29;1-2/h1-9H,10H2;1-2H3
InChIKeyMRVKLTJFKAAALD-UHFFFAOYSA-N
XLogP5.64
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.84
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[[5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]isoindole-1,3-dione;ethane with MolForge

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Related Compounds

2-[(5-chloropyrazin-2-yl)methyl]isoindole-1,3-dione
CID 103054453
2-[[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methyl]isoindole-1,3-dione
CID 122456085
3-ethyl-5-[2-[6-(trifluoromethyl)-3-pyridinyl]phenyl]pyridin-2-amine
CID 175748083
2-[6-(trifluoromethyl)-3-pyridinyl]phenol
CID 142726481
tert-butyl (2S,4R)-2-[[5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate
CID 118019814
2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]isoindole-1,3-dione
CID 8852189
2-[(1,3-dioxoisoindol-2-yl)methyl]pyridine-4-carboxylic acid
CID 114324415
2-[(5-ethoxy-2-pyridinyl)methyl]isoindole-1,3-dione
CID 71859722
[2-[(1,3-dioxoisoindol-2-yl)methyl]-5-fluoro-4-pyridinyl]oxyboronic acid
CID 153410469
6-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylic acid
CID 118008383
2-[4-methyl-5-[6-(trifluoromethyl)-3-pyridinyl]-1H-pyrazol-3-yl]isoindole-1,3-dione
CID 142754074
5-(3,4,5-trichlorophenyl)-2-(trifluoromethyl)pyridine
CID 134637957

Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]isoindole-1,3-dione;ethane?
The IUPAC name of 2-[[5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]isoindole-1,3-dione;ethane (CID 144826339) is 2-[[5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]isoindole-1,3-dione;ethane.
What is the SMILES notation for 2-[[5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]isoindole-1,3-dione;ethane?
The canonical SMILES for 2-[[5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]isoindole-1,3-dione;ethane is CC.O=C1c2ccccc2C(=O)N1Cc1cc(-c2ccc(C(F)(F)F)nc2)c(Cl)cn1.
What is the InChIKey of 2-[[5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]isoindole-1,3-dione;ethane?
The InChIKey is MRVKLTJFKAAALD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11ClF3N3O2.C2H6/c21-16-9-25-12(7-15(16)11-5-6-17(26-8-11)20(22,23)24)10-27-18(28)13-3-1-2-4-14(13)19(27)29;1-2/h1-9H,10H2;1-2H3.
What are the key properties of 2-[[5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]isoindole-1,3-dione;ethane?
2-[[5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]isoindole-1,3-dione;ethane has a molecular weight of 447.84 g/mol, XLogP of 5.64, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]isoindole-1,3-dione;ethane is sourced from PubChem (CID 144826339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).