methyl 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-4-oxobutanoate

C11H10ClF3N2O3 — CID 89444407

IUPACmethyl 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)Nc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C11H10ClF3N2O3/c1-20-9(19)3-2-8(18)17-10-7(12)4-6(5-16-10)11(13,14)15/h4-5H,2-3H2,1H3,(H,16,17,18)
InChIKeyPYXAGEBOZXCOOT-UHFFFAOYSA-N
MW310.66 g/mol
LogP2.65
Rot. Bonds4

About methyl 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-4-oxobutanoate

methyl 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-4-oxobutanoate (PubChem CID 89444407) has the molecular formula C11H10ClF3N2O3 and a molecular weight of 310.66 g/mol. Its IUPAC name is methyl 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-4-oxobutanoate
PubChem CID89444407
Molecular FormulaC11H10ClF3N2O3
Molecular Weight310.66 g/mol
Exact Mass310.03
IUPAC Namemethyl 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)Nc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C11H10ClF3N2O3/c1-20-9(19)3-2-8(18)17-10-7(12)4-6(5-16-10)11(13,14)15/h4-5H,2-3H2,1H3,(H,16,17,18)
InChIKeyPYXAGEBOZXCOOT-UHFFFAOYSA-N
XLogP2.65
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.66
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-4-oxobutanoate with MolForge

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Related Compounds

N-(5-chloropyridin-2-yl)-2-methylpentanamide
CID 2889757
5-acetyl-1-(2-{[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino}ethyl)-2,4(1H,3H)-pyrimidinedione
CID 4309245
5-({[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]amino}methyl)-4,5-dihydro-3-isoxazolecarboxamide
CID 2765101
2-Chloro-N-(2-{[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino}ethyl)acetamide
CID 2773479
methyl 4-[(5-chloro-2-pyridinyl)amino]-2-methyl-5-oxo-4-(trifluoromethyl)-4,5-dihydro-1H-pyrrole-3-carboxylate
CID 2962151
2-chloro-N-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]propanamide
CID 3871588
Ethyl 4-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]piperazine-1-carboxylate
CID 4024930
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-oxo-3-pyrrolidinecarbaldehyde O-methyloxime
CID 9625782
5-({[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino}methyl)-N-[(methoxyamino)methylene]-4,5-dihydro-3-isoxazolecarboxamide
CID 135423149
N-(3-Chloro-5-(trifluoromethyl)pyridin-2-yl)pivalamide
CID 885766
N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-methylpropanamide
CID 2333297
[2-[[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] propanoate
CID 2100853

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-4-oxobutanoate?
The IUPAC name of methyl 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-4-oxobutanoate (CID 89444407) is methyl 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-4-oxobutanoate?
The canonical SMILES for methyl 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-4-oxobutanoate is COC(=O)CCC(=O)Nc1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of methyl 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-4-oxobutanoate?
The InChIKey is PYXAGEBOZXCOOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClF3N2O3/c1-20-9(19)3-2-8(18)17-10-7(12)4-6(5-16-10)11(13,14)15/h4-5H,2-3H2,1H3,(H,16,17,18).
What are the key properties of methyl 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-4-oxobutanoate?
methyl 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-4-oxobutanoate has a molecular weight of 310.66 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-4-oxobutanoate is sourced from PubChem (CID 89444407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).