[2-(4-methylanilino)-2-oxoethyl] 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate

C17H15F3N2O3S — CID 102603701

IUPAC[2-(4-methylanilino)-2-oxoethyl] 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate
SMILESCc1ccc(NC(=O)COC(=O)CSc2ccc(C(F)(F)F)cn2)cc1
InChIInChI=1S/C17H15F3N2O3S/c1-11-2-5-13(6-3-11)22-14(23)9-25-16(24)10-26-15-7-4-12(8-21-15)17(18,19)20/h2-8H,9-10H2,1H3,(H,22,23)
InChIKeyBXMYHVGZTFEZDH-UHFFFAOYSA-N
MW384.38 g/mol
LogP3.68
Rot. Bonds6

About [2-(4-methylanilino)-2-oxoethyl] 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate

[2-(4-methylanilino)-2-oxoethyl] 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate (PubChem CID 102603701) has the molecular formula C17H15F3N2O3S and a molecular weight of 384.38 g/mol. Its IUPAC name is [2-(4-methylanilino)-2-oxoethyl] 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate.

Molecular Properties

Compound Name[2-(4-methylanilino)-2-oxoethyl] 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate
PubChem CID102603701
Molecular FormulaC17H15F3N2O3S
Molecular Weight384.38 g/mol
Exact Mass384.08
IUPAC Name[2-(4-methylanilino)-2-oxoethyl] 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate
SMILESCc1ccc(NC(=O)COC(=O)CSc2ccc(C(F)(F)F)cn2)cc1
InChIInChI=1S/C17H15F3N2O3S/c1-11-2-5-13(6-3-11)22-14(23)9-25-16(24)10-26-15-7-4-12(8-21-15)17(18,19)20/h2-8H,9-10H2,1H3,(H,22,23)
InChIKeyBXMYHVGZTFEZDH-UHFFFAOYSA-N
XLogP3.68
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.38
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(4-methylanilino)-2-oxoethyl] 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate?
The IUPAC name of [2-(4-methylanilino)-2-oxoethyl] 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate (CID 102603701) is [2-(4-methylanilino)-2-oxoethyl] 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate.
What is the SMILES notation for [2-(4-methylanilino)-2-oxoethyl] 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate?
The canonical SMILES for [2-(4-methylanilino)-2-oxoethyl] 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate is Cc1ccc(NC(=O)COC(=O)CSc2ccc(C(F)(F)F)cn2)cc1.
What is the InChIKey of [2-(4-methylanilino)-2-oxoethyl] 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate?
The InChIKey is BXMYHVGZTFEZDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N2O3S/c1-11-2-5-13(6-3-11)22-14(23)9-25-16(24)10-26-15-7-4-12(8-21-15)17(18,19)20/h2-8H,9-10H2,1H3,(H,22,23).
What are the key properties of [2-(4-methylanilino)-2-oxoethyl] 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate?
[2-(4-methylanilino)-2-oxoethyl] 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate has a molecular weight of 384.38 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylanilino)-2-oxoethyl] 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate is sourced from PubChem (CID 102603701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).