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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Related Compounds

N-{6-[3-(trifluoromethyl)phenoxy]-3-pyridinyl}-2-thiophenecarboxamide
CID 2814188
5-Oxo-5-({6-[3-(trifluoromethyl)phenoxy]-3-pyridinyl}amino)pentanoic acid
CID 2814195
1-[6-[3-(Trifluoromethyl)phenoxy]-3-pyridinyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea
CID 2800861
N-Pyridin-3-yl-2-(3-trifluoromethyl-phenoxy)-acetamide
CID 626536
6-[4-(Trifluoromethyl)phenoxy]pyridin-3-amine
CID 2798549
N-{6-[3-(trifluoromethyl)phenoxy]-3-pyridinyl}benzamide
CID 2814190
2-{1-[2-Oxo-2-({6-[3-(trifluoromethyl)phenoxy]-3-pyridinyl}amino)ethyl]cyclopentyl}acetic acid
CID 2814194
(E)-3-(3-methoxyphenyl)-N-(6-methoxy-3-pyridinyl)prop-2-enamide
CID 7478560
(E)-3-[4-(difluoromethoxy)phenyl]-N-(6-methoxy-3-pyridinyl)prop-2-enamide
CID 2654574
1-Phenyl-3-[6-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]urea
CID 2814260
N-pyridin-3-yl-4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]cyclohexane-1-carboxamide
CID 89472141
N-(6-methoxy-3-pyridinyl)-2-[3-(trifluoromethyl)phenoxy]acetamide
CID 16278082

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).