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

C22H17ClF3N3O3 — CID 2376960

IUPAC[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate
SMILESO=C(COC(=O)c1c2c(nc3ccccc13)CCCC2)Nc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C22H17ClF3N3O3/c23-15-9-12(22(24,25)26)10-27-20(15)29-18(30)11-32-21(31)19-13-5-1-3-7-16(13)28-17-8-4-2-6-14(17)19/h1,3,5,7,9-10H,2,4,6,8,11H2,(H,27,29,30)
InChIKeyMRPJJRAGFKRVKT-UHFFFAOYSA-N
MW463.84 g/mol
LogP4.98
Rot. Bonds4

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

[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate (PubChem CID 2376960) has the molecular formula C22H17ClF3N3O3 and a molecular weight of 463.84 g/mol. Its IUPAC name is [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate.

Molecular Properties

Compound Name[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate
PubChem CID2376960
Molecular FormulaC22H17ClF3N3O3
Molecular Weight463.84 g/mol
Exact Mass463.09
IUPAC Name[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate
SMILESO=C(COC(=O)c1c2c(nc3ccccc13)CCCC2)Nc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C22H17ClF3N3O3/c23-15-9-12(22(24,25)26)10-27-20(15)29-18(30)11-32-21(31)19-13-5-1-3-7-16(13)28-17-8-4-2-6-14(17)19/h1,3,5,7,9-10H,2,4,6,8,11H2,(H,27,29,30)
InChIKeyMRPJJRAGFKRVKT-UHFFFAOYSA-N
XLogP4.98
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.84
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate?
The IUPAC name of [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate (CID 2376960) is [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate.
What is the SMILES notation for [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate?
The canonical SMILES for [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate is O=C(COC(=O)c1c2c(nc3ccccc13)CCCC2)Nc1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate?
The InChIKey is MRPJJRAGFKRVKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClF3N3O3/c23-15-9-12(22(24,25)26)10-27-20(15)29-18(30)11-32-21(31)19-13-5-1-3-7-16(13)28-17-8-4-2-6-14(17)19/h1,3,5,7,9-10H,2,4,6,8,11H2,(H,27,29,30).
What are the key properties of [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate?
[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate has a molecular weight of 463.84 g/mol, XLogP of 4.98, 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] 1,2,3,4-tetrahydroacridine-9-carboxylate is sourced from PubChem (CID 2376960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).