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

C12H12ClF3N2O3 — CID 2404388

IUPAC[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-methylpropanoate
SMILESCC(C)C(=O)OCC(=O)Nc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C12H12ClF3N2O3/c1-6(2)11(20)21-5-9(19)18-10-8(13)3-7(4-17-10)12(14,15)16/h3-4,6H,5H2,1-2H3,(H,17,18,19)
InChIKeyVHVNWLUOKQPBEK-UHFFFAOYSA-N
MW324.69 g/mol
LogP2.89
Rot. Bonds4

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

[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-methylpropanoate (PubChem CID 2404388) has the molecular formula C12H12ClF3N2O3 and a molecular weight of 324.69 g/mol. Its IUPAC name is [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-methylpropanoate.

Molecular Properties

Compound Name[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-methylpropanoate
PubChem CID2404388
Molecular FormulaC12H12ClF3N2O3
Molecular Weight324.69 g/mol
Exact Mass324.05
IUPAC Name[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-methylpropanoate
SMILESCC(C)C(=O)OCC(=O)Nc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C12H12ClF3N2O3/c1-6(2)11(20)21-5-9(19)18-10-8(13)3-7(4-17-10)12(14,15)16/h3-4,6H,5H2,1-2H3,(H,17,18,19)
InChIKeyVHVNWLUOKQPBEK-UHFFFAOYSA-N
XLogP2.89
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.69
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] pentanoate
CID 2405035
[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-methylcyclopropane-1-carboxylate
CID 3462491
N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]propanamide
CID 143960305
[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-(4-methoxyphenyl)acetate
CID 2475003
[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate
CID 46816512
[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] pyridine-2-carboxylate
CID 2376998
N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]acetamide
CID 2800641
[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 3-fluorobenzoate
CID 2385544
[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 4-cyanobenzoate
CID 4102499
[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2,4-dimethoxybenzoate
CID 2407087
[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 2420260
[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 3-(2,5-dimethylphenoxy)propanoate
CID 2401865

Frequently Asked Questions

What is the IUPAC name of [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-methylpropanoate?
The IUPAC name of [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-methylpropanoate (CID 2404388) is [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-methylpropanoate.
What is the SMILES notation for [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-methylpropanoate?
The canonical SMILES for [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-methylpropanoate is CC(C)C(=O)OCC(=O)Nc1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-methylpropanoate?
The InChIKey is VHVNWLUOKQPBEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClF3N2O3/c1-6(2)11(20)21-5-9(19)18-10-8(13)3-7(4-17-10)12(14,15)16/h3-4,6H,5H2,1-2H3,(H,17,18,19).
What are the key properties of [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-methylpropanoate?
[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-methylpropanoate has a molecular weight of 324.69 g/mol, XLogP of 2.89, 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] 2-methylpropanoate is sourced from PubChem (CID 2404388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).