[2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 3-(trifluoromethyl)benzoate

C16H11Cl2F3N2O3 — CID 4854481

IUPAC[2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 3-(trifluoromethyl)benzoate
SMILESCc1c(Cl)cnc(NC(=O)COC(=O)c2cccc(C(F)(F)F)c2)c1Cl
InChIInChI=1S/C16H11Cl2F3N2O3/c1-8-11(17)6-22-14(13(8)18)23-12(24)7-26-15(25)9-3-2-4-10(5-9)16(19,20)21/h2-6H,7H2,1H3,(H,22,23,24)
InChIKeyWABXMNYICXTPDN-UHFFFAOYSA-N
MW407.18 g/mol
LogP4.51
Rot. Bonds4

About [2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 3-(trifluoromethyl)benzoate

[2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 3-(trifluoromethyl)benzoate (PubChem CID 4854481) has the molecular formula C16H11Cl2F3N2O3 and a molecular weight of 407.18 g/mol. Its IUPAC name is [2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 3-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 3-(trifluoromethyl)benzoate
PubChem CID4854481
Molecular FormulaC16H11Cl2F3N2O3
Molecular Weight407.18 g/mol
Exact Mass406.01
IUPAC Name[2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 3-(trifluoromethyl)benzoate
SMILESCc1c(Cl)cnc(NC(=O)COC(=O)c2cccc(C(F)(F)F)c2)c1Cl
InChIInChI=1S/C16H11Cl2F3N2O3/c1-8-11(17)6-22-14(13(8)18)23-12(24)7-26-15(25)9-3-2-4-10(5-9)16(19,20)21/h2-6H,7H2,1H3,(H,22,23,24)
InChIKeyWABXMNYICXTPDN-UHFFFAOYSA-N
XLogP4.51
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.18
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 3-fluorobenzoate
CID 2385544
[2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 2-chlorobenzoate
CID 2624170
[2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 4-(phenylsulfamoyl)benzoate
CID 33496459
[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate
CID 2385480
[2-(4-chloro-2,5-dimethoxyanilino)-2-oxoethyl] 3-(trifluoromethyl)benzoate
CID 41173659
[2-(2,6-difluoroanilino)-2-oxoethyl] 3-(trifluoromethyl)benzoate
CID 2504414
N-(3,5-dichloro-4-methyl-2-pyridinyl)-2-[4-methyl-2,5-dioxo-4-[3-(trifluoromethyl)phenyl]imidazolidin-1-yl]acetamide
CID 46484653
[2-(tert-butylamino)-2-oxoethyl] 3-(trifluoromethyl)benzoate
CID 2504289
[2-(4-acetylanilino)-2-oxoethyl] 3-(trifluoromethyl)benzoate
CID 2504453
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 3-(trifluoromethyl)benzoate
CID 7860144
[2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate
CID 2112493
[2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 2-(benzenesulfonamido)acetate
CID 2414517

Frequently Asked Questions

What is the IUPAC name of [2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 3-(trifluoromethyl)benzoate?
The IUPAC name of [2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 3-(trifluoromethyl)benzoate (CID 4854481) is [2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 3-(trifluoromethyl)benzoate.
What is the SMILES notation for [2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 3-(trifluoromethyl)benzoate?
The canonical SMILES for [2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 3-(trifluoromethyl)benzoate is Cc1c(Cl)cnc(NC(=O)COC(=O)c2cccc(C(F)(F)F)c2)c1Cl.
What is the InChIKey of [2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 3-(trifluoromethyl)benzoate?
The InChIKey is WABXMNYICXTPDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl2F3N2O3/c1-8-11(17)6-22-14(13(8)18)23-12(24)7-26-15(25)9-3-2-4-10(5-9)16(19,20)21/h2-6H,7H2,1H3,(H,22,23,24).
What are the key properties of [2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 3-(trifluoromethyl)benzoate?
[2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 3-(trifluoromethyl)benzoate has a molecular weight of 407.18 g/mol, XLogP of 4.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 3-(trifluoromethyl)benzoate is sourced from PubChem (CID 4854481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).