[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-(2,5-dichlorophenyl)sulfanylacetate

C16H10Cl3F3N2O3S — CID 2386469

IUPAC[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-(2,5-dichlorophenyl)sulfanylacetate
SMILESO=C(COC(=O)CSc1cc(Cl)ccc1Cl)Nc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C16H10Cl3F3N2O3S/c17-9-1-2-10(18)12(4-9)28-7-14(26)27-6-13(25)24-15-11(19)3-8(5-23-15)16(20,21)22/h1-5H,6-7H2,(H,23,24,25)
InChIKeyNQCMAOGMWDMPOZ-UHFFFAOYSA-N
MW473.69 g/mol
LogP5.33
Rot. Bonds6

About [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-(2,5-dichlorophenyl)sulfanylacetate

[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-(2,5-dichlorophenyl)sulfanylacetate (PubChem CID 2386469) has the molecular formula C16H10Cl3F3N2O3S and a molecular weight of 473.69 g/mol. Its IUPAC name is [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-(2,5-dichlorophenyl)sulfanylacetate.

Molecular Properties

Compound Name[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-(2,5-dichlorophenyl)sulfanylacetate
PubChem CID2386469
Molecular FormulaC16H10Cl3F3N2O3S
Molecular Weight473.69 g/mol
Exact Mass471.94
IUPAC Name[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-(2,5-dichlorophenyl)sulfanylacetate
SMILESO=C(COC(=O)CSc1cc(Cl)ccc1Cl)Nc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C16H10Cl3F3N2O3S/c17-9-1-2-10(18)12(4-9)28-7-14(26)27-6-13(25)24-15-11(19)3-8(5-23-15)16(20,21)22/h1-5H,6-7H2,(H,23,24,25)
InChIKeyNQCMAOGMWDMPOZ-UHFFFAOYSA-N
XLogP5.33
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.69
LogP ≤ 55.33
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] 2-(2,5-dichlorophenyl)sulfanylacetate?
The IUPAC name of [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-(2,5-dichlorophenyl)sulfanylacetate (CID 2386469) is [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-(2,5-dichlorophenyl)sulfanylacetate.
What is the SMILES notation for [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-(2,5-dichlorophenyl)sulfanylacetate?
The canonical SMILES for [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-(2,5-dichlorophenyl)sulfanylacetate is O=C(COC(=O)CSc1cc(Cl)ccc1Cl)Nc1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-(2,5-dichlorophenyl)sulfanylacetate?
The InChIKey is NQCMAOGMWDMPOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10Cl3F3N2O3S/c17-9-1-2-10(18)12(4-9)28-7-14(26)27-6-13(25)24-15-11(19)3-8(5-23-15)16(20,21)22/h1-5H,6-7H2,(H,23,24,25).
What are the key properties of [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-(2,5-dichlorophenyl)sulfanylacetate?
[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-(2,5-dichlorophenyl)sulfanylacetate has a molecular weight of 473.69 g/mol, XLogP of 5.33, 6 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] 2-(2,5-dichlorophenyl)sulfanylacetate is sourced from PubChem (CID 2386469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).