2-[2-oxo-2-[[6-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]amino]ethyl]sulfanylacetic acid

C16H13F3N2O4S — CID 2814196

IUPAC2-[2-oxo-2-[[6-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]amino]ethyl]sulfanylacetic acid
SMILESO=C(O)CSCC(=O)Nc1ccc(Oc2cccc(C(F)(F)F)c2)nc1
InChIInChI=1S/C16H13F3N2O4S/c17-16(18,19)10-2-1-3-12(6-10)25-14-5-4-11(7-20-14)21-13(22)8-26-9-15(23)24/h1-7H,8-9H2,(H,21,22)(H,23,24)
InChIKeyWLYHSHJCPNFAGW-UHFFFAOYSA-N
MW386.35 g/mol
LogP3.65
Rot. Bonds7

About 2-[2-oxo-2-[[6-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]amino]ethyl]sulfanylacetic acid

2-[2-oxo-2-[[6-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]amino]ethyl]sulfanylacetic acid (PubChem CID 2814196) has the molecular formula C16H13F3N2O4S and a molecular weight of 386.35 g/mol. Its IUPAC name is 2-[2-oxo-2-[[6-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]amino]ethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-oxo-2-[[6-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]amino]ethyl]sulfanylacetic acid
PubChem CID2814196
Molecular FormulaC16H13F3N2O4S
Molecular Weight386.35 g/mol
Exact Mass386.05
IUPAC Name2-[2-oxo-2-[[6-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]amino]ethyl]sulfanylacetic acid
SMILESO=C(O)CSCC(=O)Nc1ccc(Oc2cccc(C(F)(F)F)c2)nc1
InChIInChI=1S/C16H13F3N2O4S/c17-16(18,19)10-2-1-3-12(6-10)25-14-5-4-11(7-20-14)21-13(22)8-26-9-15(23)24/h1-7H,8-9H2,(H,21,22)(H,23,24)
InChIKeyWLYHSHJCPNFAGW-UHFFFAOYSA-N
XLogP3.65
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.35
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-2-[[6-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]amino]ethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-oxo-2-[[6-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]amino]ethyl]sulfanylacetic acid (CID 2814196) is 2-[2-oxo-2-[[6-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]amino]ethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-oxo-2-[[6-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]amino]ethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-oxo-2-[[6-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]amino]ethyl]sulfanylacetic acid is O=C(O)CSCC(=O)Nc1ccc(Oc2cccc(C(F)(F)F)c2)nc1.
What is the InChIKey of 2-[2-oxo-2-[[6-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]amino]ethyl]sulfanylacetic acid?
The InChIKey is WLYHSHJCPNFAGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N2O4S/c17-16(18,19)10-2-1-3-12(6-10)25-14-5-4-11(7-20-14)21-13(22)8-26-9-15(23)24/h1-7H,8-9H2,(H,21,22)(H,23,24).
What are the key properties of 2-[2-oxo-2-[[6-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]amino]ethyl]sulfanylacetic acid?
2-[2-oxo-2-[[6-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]amino]ethyl]sulfanylacetic acid has a molecular weight of 386.35 g/mol, XLogP of 3.65, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-2-[[6-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]amino]ethyl]sulfanylacetic acid is sourced from PubChem (CID 2814196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).