[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 4-fluorobenzoate

C15H9ClF4N2O3 — CID 2112426

IUPAC[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 4-fluorobenzoate
SMILESO=C(COC(=O)c1ccc(F)cc1)Nc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C15H9ClF4N2O3/c16-11-5-9(15(18,19)20)6-21-13(11)22-12(23)7-25-14(24)8-1-3-10(17)4-2-8/h1-6H,7H2,(H,21,22,23)
InChIKeyJBMSOCTXNQJKAL-UHFFFAOYSA-N
MW376.69 g/mol
LogP3.69
Rot. Bonds4

About [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 4-fluorobenzoate

[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 4-fluorobenzoate (PubChem CID 2112426) has the molecular formula C15H9ClF4N2O3 and a molecular weight of 376.69 g/mol. Its IUPAC name is [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 4-fluorobenzoate.

Molecular Properties

Compound Name[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 4-fluorobenzoate
PubChem CID2112426
Molecular FormulaC15H9ClF4N2O3
Molecular Weight376.69 g/mol
Exact Mass376.02
IUPAC Name[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 4-fluorobenzoate
SMILESO=C(COC(=O)c1ccc(F)cc1)Nc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C15H9ClF4N2O3/c16-11-5-9(15(18,19)20)6-21-13(11)22-12(23)7-25-14(24)8-1-3-10(17)4-2-8/h1-6H,7H2,(H,21,22,23)
InChIKeyJBMSOCTXNQJKAL-UHFFFAOYSA-N
XLogP3.69
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.69
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 4-fluorobenzoate?
The IUPAC name of [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 4-fluorobenzoate (CID 2112426) is [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 4-fluorobenzoate.
What is the SMILES notation for [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 4-fluorobenzoate?
The canonical SMILES for [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 4-fluorobenzoate is O=C(COC(=O)c1ccc(F)cc1)Nc1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 4-fluorobenzoate?
The InChIKey is JBMSOCTXNQJKAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClF4N2O3/c16-11-5-9(15(18,19)20)6-21-13(11)22-12(23)7-25-14(24)8-1-3-10(17)4-2-8/h1-6H,7H2,(H,21,22,23).
What are the key properties of [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 4-fluorobenzoate?
[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 4-fluorobenzoate has a molecular weight of 376.69 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 4-fluorobenzoate is sourced from PubChem (CID 2112426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).