2-[2-[2-[2-hydroxy-3-[3-(trifluoromethyl)pyrazol-1-yl]propyl]sulfanylanilino]-2-oxoethyl]sulfanylacetic acid

C17H18F3N3O4S2 — CID 3483319

IUPAC2-[2-[2-[2-hydroxy-3-[3-(trifluoromethyl)pyrazol-1-yl]propyl]sulfanylanilino]-2-oxoethyl]sulfanylacetic acid
SMILESO=C(O)CSCC(=O)Nc1ccccc1SCC(O)Cn1ccc(C(F)(F)F)n1
InChIInChI=1S/C17H18F3N3O4S2/c18-17(19,20)14-5-6-23(22-14)7-11(24)8-29-13-4-2-1-3-12(13)21-15(25)9-28-10-16(26)27/h1-6,11,24H,7-10H2,(H,21,25)(H,26,27)
InChIKeyYBAQVWSQTKDFPJ-UHFFFAOYSA-N
MW449.48 g/mol
LogP2.81
Rot. Bonds10

About 2-[2-[2-[2-hydroxy-3-[3-(trifluoromethyl)pyrazol-1-yl]propyl]sulfanylanilino]-2-oxoethyl]sulfanylacetic acid

2-[2-[2-[2-hydroxy-3-[3-(trifluoromethyl)pyrazol-1-yl]propyl]sulfanylanilino]-2-oxoethyl]sulfanylacetic acid (PubChem CID 3483319) has the molecular formula C17H18F3N3O4S2 and a molecular weight of 449.48 g/mol. Its IUPAC name is 2-[2-[2-[2-hydroxy-3-[3-(trifluoromethyl)pyrazol-1-yl]propyl]sulfanylanilino]-2-oxoethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-[2-[2-hydroxy-3-[3-(trifluoromethyl)pyrazol-1-yl]propyl]sulfanylanilino]-2-oxoethyl]sulfanylacetic acid
PubChem CID3483319
Molecular FormulaC17H18F3N3O4S2
Molecular Weight449.48 g/mol
Exact Mass449.07
IUPAC Name2-[2-[2-[2-hydroxy-3-[3-(trifluoromethyl)pyrazol-1-yl]propyl]sulfanylanilino]-2-oxoethyl]sulfanylacetic acid
SMILESO=C(O)CSCC(=O)Nc1ccccc1SCC(O)Cn1ccc(C(F)(F)F)n1
InChIInChI=1S/C17H18F3N3O4S2/c18-17(19,20)14-5-6-23(22-14)7-11(24)8-29-13-4-2-1-3-12(13)21-15(25)9-28-10-16(26)27/h1-6,11,24H,7-10H2,(H,21,25)(H,26,27)
InChIKeyYBAQVWSQTKDFPJ-UHFFFAOYSA-N
XLogP2.81
TPSA104.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.48
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-hydroxy-3-[3-(trifluoromethyl)pyrazol-1-yl]propyl]sulfanylanilino]-2-oxoethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-[2-[2-hydroxy-3-[3-(trifluoromethyl)pyrazol-1-yl]propyl]sulfanylanilino]-2-oxoethyl]sulfanylacetic acid (CID 3483319) is 2-[2-[2-[2-hydroxy-3-[3-(trifluoromethyl)pyrazol-1-yl]propyl]sulfanylanilino]-2-oxoethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-[2-[2-hydroxy-3-[3-(trifluoromethyl)pyrazol-1-yl]propyl]sulfanylanilino]-2-oxoethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-[2-[2-hydroxy-3-[3-(trifluoromethyl)pyrazol-1-yl]propyl]sulfanylanilino]-2-oxoethyl]sulfanylacetic acid is O=C(O)CSCC(=O)Nc1ccccc1SCC(O)Cn1ccc(C(F)(F)F)n1.
What is the InChIKey of 2-[2-[2-[2-hydroxy-3-[3-(trifluoromethyl)pyrazol-1-yl]propyl]sulfanylanilino]-2-oxoethyl]sulfanylacetic acid?
The InChIKey is YBAQVWSQTKDFPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N3O4S2/c18-17(19,20)14-5-6-23(22-14)7-11(24)8-29-13-4-2-1-3-12(13)21-15(25)9-28-10-16(26)27/h1-6,11,24H,7-10H2,(H,21,25)(H,26,27).
What are the key properties of 2-[2-[2-[2-hydroxy-3-[3-(trifluoromethyl)pyrazol-1-yl]propyl]sulfanylanilino]-2-oxoethyl]sulfanylacetic acid?
2-[2-[2-[2-hydroxy-3-[3-(trifluoromethyl)pyrazol-1-yl]propyl]sulfanylanilino]-2-oxoethyl]sulfanylacetic acid has a molecular weight of 449.48 g/mol, XLogP of 2.81, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-hydroxy-3-[3-(trifluoromethyl)pyrazol-1-yl]propyl]sulfanylanilino]-2-oxoethyl]sulfanylacetic acid is sourced from PubChem (CID 3483319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).