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

C16H13F3N2O3S — CID 51182392

IUPAC(4-acetamidophenyl) 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate
SMILESCC(=O)Nc1ccc(OC(=O)CSc2ccc(C(F)(F)F)cn2)cc1
InChIInChI=1S/C16H13F3N2O3S/c1-10(22)21-12-3-5-13(6-4-12)24-15(23)9-25-14-7-2-11(8-20-14)16(17,18)19/h2-8H,9H2,1H3,(H,21,22)
InChIKeyWAMVEGNMVXMUSK-UHFFFAOYSA-N
MW370.35 g/mol
LogP3.76
Rot. Bonds5

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

(4-acetamidophenyl) 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate (PubChem CID 51182392) has the molecular formula C16H13F3N2O3S and a molecular weight of 370.35 g/mol. Its IUPAC name is (4-acetamidophenyl) 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate.

Molecular Properties

Compound Name(4-acetamidophenyl) 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate
PubChem CID51182392
Molecular FormulaC16H13F3N2O3S
Molecular Weight370.35 g/mol
Exact Mass370.06
IUPAC Name(4-acetamidophenyl) 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate
SMILESCC(=O)Nc1ccc(OC(=O)CSc2ccc(C(F)(F)F)cn2)cc1
InChIInChI=1S/C16H13F3N2O3S/c1-10(22)21-12-3-5-13(6-4-12)24-15(23)9-25-14-7-2-11(8-20-14)16(17,18)19/h2-8H,9H2,1H3,(H,21,22)
InChIKeyWAMVEGNMVXMUSK-UHFFFAOYSA-N
XLogP3.76
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.35
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2-(4-methylanilino)-2-oxoethyl] 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate
CID 102603701
tert-butyl 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate
CID 47134968
N-(4-fluorophenyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
CID 2824729
(3-methyl-4-nitrophenyl) 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate
CID 55371784
N-(4-ethylphenyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
CID 31888958
N-methyl-2-[4-[[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]phenyl]acetamide
CID 134004407
(4-acetamidophenyl) 3-[4-(trifluoromethyl)phenyl]butanoate
CID 60584071
bis(4-acetamidophenyl) propanedioate
CID 58435595
N-(2-methylbutan-2-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
CID 47111305
N-[2-oxo-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]chromen-7-yl]acetamide
CID 46813124
N-[2-(4-methoxyphenoxy)ethyl]-N-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
CID 134029085
N-[2-(4-chlorophenoxy)ethyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
CID 35149223

Frequently Asked Questions

What is the IUPAC name of (4-acetamidophenyl) 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate?
The IUPAC name of (4-acetamidophenyl) 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate (CID 51182392) is (4-acetamidophenyl) 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate.
What is the SMILES notation for (4-acetamidophenyl) 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate?
The canonical SMILES for (4-acetamidophenyl) 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate is CC(=O)Nc1ccc(OC(=O)CSc2ccc(C(F)(F)F)cn2)cc1.
What is the InChIKey of (4-acetamidophenyl) 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate?
The InChIKey is WAMVEGNMVXMUSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N2O3S/c1-10(22)21-12-3-5-13(6-4-12)24-15(23)9-25-14-7-2-11(8-20-14)16(17,18)19/h2-8H,9H2,1H3,(H,21,22).
What are the key properties of (4-acetamidophenyl) 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate?
(4-acetamidophenyl) 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate has a molecular weight of 370.35 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetamidophenyl) 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate is sourced from PubChem (CID 51182392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).