[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] (2S)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate

C23H19ClF3N3O3 — CID 2386396

IUPAC[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] (2S)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
SMILESC[C@H]1CCc2nc3ccccc3c(C(=O)OCC(=O)Nc3ncc(C(F)(F)F)cc3Cl)c2C1
InChIInChI=1S/C23H19ClF3N3O3/c1-12-6-7-18-15(8-12)20(14-4-2-3-5-17(14)29-18)22(32)33-11-19(31)30-21-16(24)9-13(10-28-21)23(25,26)27/h2-5,9-10,12H,6-8,11H2,1H3,(H,28,30,31)/t12-/m0/s1
InChIKeyORWOFJPICGRICU-LBPRGKRZSA-N
MW477.87 g/mol
LogP5.22
Rot. Bonds4

About [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] (2S)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate

[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] (2S)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate (PubChem CID 2386396) has the molecular formula C23H19ClF3N3O3 and a molecular weight of 477.87 g/mol. Its IUPAC name is [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] (2S)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate.

Molecular Properties

Compound Name[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] (2S)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
PubChem CID2386396
Molecular FormulaC23H19ClF3N3O3
Molecular Weight477.87 g/mol
Exact Mass477.11
IUPAC Name[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] (2S)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
SMILESC[C@H]1CCc2nc3ccccc3c(C(=O)OCC(=O)Nc3ncc(C(F)(F)F)cc3Cl)c2C1
InChIInChI=1S/C23H19ClF3N3O3/c1-12-6-7-18-15(8-12)20(14-4-2-3-5-17(14)29-18)22(32)33-11-19(31)30-21-16(24)9-13(10-28-21)23(25,26)27/h2-5,9-10,12H,6-8,11H2,1H3,(H,28,30,31)/t12-/m0/s1
InChIKeyORWOFJPICGRICU-LBPRGKRZSA-N
XLogP5.22
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.87
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] (2R)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 2380205
[2-oxo-2-(quinolin-3-ylamino)ethyl] 2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 23997431
[2-(naphthalen-1-ylamino)-2-oxoethyl] (2R)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 2428411
[2-(cyclopropylamino)-2-oxoethyl] (2R)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 2102887
[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 23913791
[2-(2-methylanilino)-2-oxoethyl] (2S)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 9139142
[2-(4-iodoanilino)-2-oxoethyl] 2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 23857693
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 23990402
dimethyl 2-[[2-(2-methyl-1,2,3,4-tetrahydroacridine-9-carbonyl)oxyacetyl]amino]benzene-1,4-dicarboxylate
CID 23996487
[2-oxo-2-(propylamino)ethyl] (2S)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 2599503
[2-(2-cyanoanilino)-2-oxoethyl] 2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 3482518
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 16533517

Frequently Asked Questions

What is the IUPAC name of [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] (2S)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate?
The IUPAC name of [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] (2S)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate (CID 2386396) is [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] (2S)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate.
What is the SMILES notation for [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] (2S)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate?
The canonical SMILES for [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] (2S)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate is C[C@H]1CCc2nc3ccccc3c(C(=O)OCC(=O)Nc3ncc(C(F)(F)F)cc3Cl)c2C1.
What is the InChIKey of [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] (2S)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate?
The InChIKey is ORWOFJPICGRICU-LBPRGKRZSA-N. The full InChI is InChI=1S/C23H19ClF3N3O3/c1-12-6-7-18-15(8-12)20(14-4-2-3-5-17(14)29-18)22(32)33-11-19(31)30-21-16(24)9-13(10-28-21)23(25,26)27/h2-5,9-10,12H,6-8,11H2,1H3,(H,28,30,31)/t12-/m0/s1.
What are the key properties of [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] (2S)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate?
[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] (2S)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate has a molecular weight of 477.87 g/mol, XLogP of 5.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] (2S)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate is sourced from PubChem (CID 2386396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).