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

C18H11ClF3N3O3 — CID 2406994

IUPAC[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] quinoline-2-carboxylate
SMILESO=C(COC(=O)c1ccc2ccccc2n1)Nc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C18H11ClF3N3O3/c19-12-7-11(18(20,21)22)8-23-16(12)25-15(26)9-28-17(27)14-6-5-10-3-1-2-4-13(10)24-14/h1-8H,9H2,(H,23,25,26)
InChIKeyMPVPQOYMHRXLNH-UHFFFAOYSA-N
MW409.75 g/mol
LogP4.10
Rot. Bonds4

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

[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] quinoline-2-carboxylate (PubChem CID 2406994) has the molecular formula C18H11ClF3N3O3 and a molecular weight of 409.75 g/mol. Its IUPAC name is [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] quinoline-2-carboxylate.

Molecular Properties

Compound Name[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] quinoline-2-carboxylate
PubChem CID2406994
Molecular FormulaC18H11ClF3N3O3
Molecular Weight409.75 g/mol
Exact Mass409.04
IUPAC Name[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] quinoline-2-carboxylate
SMILESO=C(COC(=O)c1ccc2ccccc2n1)Nc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C18H11ClF3N3O3/c19-12-7-11(18(20,21)22)8-23-16(12)25-15(26)9-28-17(27)14-6-5-10-3-1-2-4-13(10)24-14/h1-8H,9H2,(H,23,25,26)
InChIKeyMPVPQOYMHRXLNH-UHFFFAOYSA-N
XLogP4.10
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.75
LogP ≤ 54.10
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] quinoline-2-carboxylate?
The IUPAC name of [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] quinoline-2-carboxylate (CID 2406994) is [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] quinoline-2-carboxylate.
What is the SMILES notation for [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] quinoline-2-carboxylate?
The canonical SMILES for [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] quinoline-2-carboxylate is O=C(COC(=O)c1ccc2ccccc2n1)Nc1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] quinoline-2-carboxylate?
The InChIKey is MPVPQOYMHRXLNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClF3N3O3/c19-12-7-11(18(20,21)22)8-23-16(12)25-15(26)9-28-17(27)14-6-5-10-3-1-2-4-13(10)24-14/h1-8H,9H2,(H,23,25,26).
What are the key properties of [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] quinoline-2-carboxylate?
[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] quinoline-2-carboxylate has a molecular weight of 409.75 g/mol, XLogP of 4.10, 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] quinoline-2-carboxylate is sourced from PubChem (CID 2406994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).