[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-(2-chlorophenyl)quinoline-4-carboxylate

C24H14Cl2F3N3O3 — CID 2443232

IUPAC[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-(2-chlorophenyl)quinoline-4-carboxylate
SMILESO=C(COC(=O)c1cc(-c2ccccc2Cl)nc2ccccc12)Nc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C24H14Cl2F3N3O3/c25-17-7-3-1-6-15(17)20-10-16(14-5-2-4-8-19(14)31-20)23(34)35-12-21(33)32-22-18(26)9-13(11-30-22)24(27,28)29/h1-11H,12H2,(H,30,32,33)
InChIKeyJWRZUIOPOLDRQB-UHFFFAOYSA-N
MW520.29 g/mol
LogP6.42
Rot. Bonds5

About [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-(2-chlorophenyl)quinoline-4-carboxylate

[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-(2-chlorophenyl)quinoline-4-carboxylate (PubChem CID 2443232) has the molecular formula C24H14Cl2F3N3O3 and a molecular weight of 520.29 g/mol. Its IUPAC name is [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-(2-chlorophenyl)quinoline-4-carboxylate.

Molecular Properties

Compound Name[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-(2-chlorophenyl)quinoline-4-carboxylate
PubChem CID2443232
Molecular FormulaC24H14Cl2F3N3O3
Molecular Weight520.29 g/mol
Exact Mass519.04
IUPAC Name[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-(2-chlorophenyl)quinoline-4-carboxylate
SMILESO=C(COC(=O)c1cc(-c2ccccc2Cl)nc2ccccc12)Nc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C24H14Cl2F3N3O3/c25-17-7-3-1-6-15(17)20-10-16(14-5-2-4-8-19(14)31-20)23(34)35-12-21(33)32-22-18(26)9-13(11-30-22)24(27,28)29/h1-11H,12H2,(H,30,32,33)
InChIKeyJWRZUIOPOLDRQB-UHFFFAOYSA-N
XLogP6.42
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.29
LogP ≤ 56.42
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] 2-(2-chlorophenyl)quinoline-4-carboxylate?
The IUPAC name of [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-(2-chlorophenyl)quinoline-4-carboxylate (CID 2443232) is [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-(2-chlorophenyl)quinoline-4-carboxylate.
What is the SMILES notation for [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-(2-chlorophenyl)quinoline-4-carboxylate?
The canonical SMILES for [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-(2-chlorophenyl)quinoline-4-carboxylate is O=C(COC(=O)c1cc(-c2ccccc2Cl)nc2ccccc12)Nc1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-(2-chlorophenyl)quinoline-4-carboxylate?
The InChIKey is JWRZUIOPOLDRQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14Cl2F3N3O3/c25-17-7-3-1-6-15(17)20-10-16(14-5-2-4-8-19(14)31-20)23(34)35-12-21(33)32-22-18(26)9-13(11-30-22)24(27,28)29/h1-11H,12H2,(H,30,32,33).
What are the key properties of [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-(2-chlorophenyl)quinoline-4-carboxylate?
[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-(2-chlorophenyl)quinoline-4-carboxylate has a molecular weight of 520.29 g/mol, XLogP of 6.42, 5 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] 2-(2-chlorophenyl)quinoline-4-carboxylate is sourced from PubChem (CID 2443232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).