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

C25H17ClF3N3O3 — CID 2372963

IUPAC[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-(4-methylphenyl)quinoline-4-carboxylate
SMILESCc1ccc(-c2cc(C(=O)OCC(=O)Nc3ncc(C(F)(F)F)cc3Cl)c3ccccc3n2)cc1
InChIInChI=1S/C25H17ClF3N3O3/c1-14-6-8-15(9-7-14)21-11-18(17-4-2-3-5-20(17)31-21)24(34)35-13-22(33)32-23-19(26)10-16(12-30-23)25(27,28)29/h2-12H,13H2,1H3,(H,30,32,33)
InChIKeyDMSCQHJCDWXAKX-UHFFFAOYSA-N
MW499.88 g/mol
LogP6.07
Rot. Bonds5

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

[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-(4-methylphenyl)quinoline-4-carboxylate (PubChem CID 2372963) has the molecular formula C25H17ClF3N3O3 and a molecular weight of 499.88 g/mol. Its IUPAC name is [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-(4-methylphenyl)quinoline-4-carboxylate.

Molecular Properties

Compound Name[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-(4-methylphenyl)quinoline-4-carboxylate
PubChem CID2372963
Molecular FormulaC25H17ClF3N3O3
Molecular Weight499.88 g/mol
Exact Mass499.09
IUPAC Name[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-(4-methylphenyl)quinoline-4-carboxylate
SMILESCc1ccc(-c2cc(C(=O)OCC(=O)Nc3ncc(C(F)(F)F)cc3Cl)c3ccccc3n2)cc1
InChIInChI=1S/C25H17ClF3N3O3/c1-14-6-8-15(9-7-14)21-11-18(17-4-2-3-5-20(17)31-21)24(34)35-13-22(33)32-23-19(26)10-16(12-30-23)25(27,28)29/h2-12H,13H2,1H3,(H,30,32,33)
InChIKeyDMSCQHJCDWXAKX-UHFFFAOYSA-N
XLogP6.07
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.88
LogP ≤ 56.07
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-(4-methylphenyl)quinoline-4-carboxylate?
The IUPAC name of [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-(4-methylphenyl)quinoline-4-carboxylate (CID 2372963) is [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-(4-methylphenyl)quinoline-4-carboxylate.
What is the SMILES notation for [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-(4-methylphenyl)quinoline-4-carboxylate?
The canonical SMILES for [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-(4-methylphenyl)quinoline-4-carboxylate is Cc1ccc(-c2cc(C(=O)OCC(=O)Nc3ncc(C(F)(F)F)cc3Cl)c3ccccc3n2)cc1.
What is the InChIKey of [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-(4-methylphenyl)quinoline-4-carboxylate?
The InChIKey is DMSCQHJCDWXAKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17ClF3N3O3/c1-14-6-8-15(9-7-14)21-11-18(17-4-2-3-5-20(17)31-21)24(34)35-13-22(33)32-23-19(26)10-16(12-30-23)25(27,28)29/h2-12H,13H2,1H3,(H,30,32,33).
What are the key properties of [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-(4-methylphenyl)quinoline-4-carboxylate?
[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-(4-methylphenyl)quinoline-4-carboxylate has a molecular weight of 499.88 g/mol, XLogP of 6.07, 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-(4-methylphenyl)quinoline-4-carboxylate is sourced from PubChem (CID 2372963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).