[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 3-methyl-2-phenylquinoline-4-carboxylate

C25H17ClF3N3O3 — CID 2388151

IUPAC[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 3-methyl-2-phenylquinoline-4-carboxylate
SMILESCc1c(-c2ccccc2)nc2ccccc2c1C(=O)OCC(=O)Nc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C25H17ClF3N3O3/c1-14-21(17-9-5-6-10-19(17)31-22(14)15-7-3-2-4-8-15)24(34)35-13-20(33)32-23-18(26)11-16(12-30-23)25(27,28)29/h2-12H,13H2,1H3,(H,30,32,33)
InChIKeyJUJOJHVPQCVOEB-UHFFFAOYSA-N
MW499.88 g/mol
LogP6.07
Rot. Bonds5

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

[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 3-methyl-2-phenylquinoline-4-carboxylate (PubChem CID 2388151) 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] 3-methyl-2-phenylquinoline-4-carboxylate.

Molecular Properties

Compound Name[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 3-methyl-2-phenylquinoline-4-carboxylate
PubChem CID2388151
Molecular FormulaC25H17ClF3N3O3
Molecular Weight499.88 g/mol
Exact Mass499.09
IUPAC Name[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 3-methyl-2-phenylquinoline-4-carboxylate
SMILESCc1c(-c2ccccc2)nc2ccccc2c1C(=O)OCC(=O)Nc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C25H17ClF3N3O3/c1-14-21(17-9-5-6-10-19(17)31-22(14)15-7-3-2-4-8-15)24(34)35-13-20(33)32-23-18(26)11-16(12-30-23)25(27,28)29/h2-12H,13H2,1H3,(H,30,32,33)
InChIKeyJUJOJHVPQCVOEB-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] 3-methyl-2-phenylquinoline-4-carboxylate?
The IUPAC name of [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 3-methyl-2-phenylquinoline-4-carboxylate (CID 2388151) is [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 3-methyl-2-phenylquinoline-4-carboxylate.
What is the SMILES notation for [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 3-methyl-2-phenylquinoline-4-carboxylate?
The canonical SMILES for [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 3-methyl-2-phenylquinoline-4-carboxylate is Cc1c(-c2ccccc2)nc2ccccc2c1C(=O)OCC(=O)Nc1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 3-methyl-2-phenylquinoline-4-carboxylate?
The InChIKey is JUJOJHVPQCVOEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17ClF3N3O3/c1-14-21(17-9-5-6-10-19(17)31-22(14)15-7-3-2-4-8-15)24(34)35-13-20(33)32-23-18(26)11-16(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] 3-methyl-2-phenylquinoline-4-carboxylate?
[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 3-methyl-2-phenylquinoline-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] 3-methyl-2-phenylquinoline-4-carboxylate is sourced from PubChem (CID 2388151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).