2-[3-[2-[4-(trifluoromethyl)phenyl]sulfanylphenoxy]pyrrolidin-1-yl]propanoic acid

C20H20F3NO3S — CID 11304450

IUPAC2-[3-[2-[4-(trifluoromethyl)phenyl]sulfanylphenoxy]pyrrolidin-1-yl]propanoic acid
SMILESCC(C(=O)O)N1CCC(Oc2ccccc2Sc2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C20H20F3NO3S/c1-13(19(25)26)24-11-10-15(12-24)27-17-4-2-3-5-18(17)28-16-8-6-14(7-9-16)20(21,22)23/h2-9,13,15H,10-12H2,1H3,(H,25,26)
InChIKeySELYLOFNFOXBAU-UHFFFAOYSA-N
MW411.45 g/mol
LogP4.78
Rot. Bonds6

About 2-[3-[2-[4-(trifluoromethyl)phenyl]sulfanylphenoxy]pyrrolidin-1-yl]propanoic acid

2-[3-[2-[4-(trifluoromethyl)phenyl]sulfanylphenoxy]pyrrolidin-1-yl]propanoic acid (PubChem CID 11304450) has the molecular formula C20H20F3NO3S and a molecular weight of 411.45 g/mol. Its IUPAC name is 2-[3-[2-[4-(trifluoromethyl)phenyl]sulfanylphenoxy]pyrrolidin-1-yl]propanoic acid.

Molecular Properties

Compound Name2-[3-[2-[4-(trifluoromethyl)phenyl]sulfanylphenoxy]pyrrolidin-1-yl]propanoic acid
PubChem CID11304450
Molecular FormulaC20H20F3NO3S
Molecular Weight411.45 g/mol
Exact Mass411.11
IUPAC Name2-[3-[2-[4-(trifluoromethyl)phenyl]sulfanylphenoxy]pyrrolidin-1-yl]propanoic acid
SMILESCC(C(=O)O)N1CCC(Oc2ccccc2Sc2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C20H20F3NO3S/c1-13(19(25)26)24-11-10-15(12-24)27-17-4-2-3-5-18(17)28-16-8-6-14(7-9-16)20(21,22)23/h2-9,13,15H,10-12H2,1H3,(H,25,26)
InChIKeySELYLOFNFOXBAU-UHFFFAOYSA-N
XLogP4.78
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.45
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(S)-1-{2-[4-(3-fluoro-phenylsulfanyl)-biphenyl-3-yloxy]-ethyl}-pyrrolidine-2-carboxylic acid
CID 44414494
2-((2-(2-(4-Tert-butylphenylthio)phenoxy)ethyl)(methyl)amino)acetic acid
CID 11326273
(S)-2-((1-(2-(3-fluorophenylthio)phenoxy)propan-2-yl)(methyl)amino)acetic acid
CID 44414587
1-Methyl-4-[2-[4-(trifluoromethyl)phenyl]sulfanylphenoxy]piperidine;oxalic acid
CID 14400561
2-((1-(2-(3-Fluorophenylthio)phenoxy)butan-2-yl)(methyl)amino)acetic acid
CID 44414326
2-((1-(2-(3-Fluorophenylthio)phenoxy)-3-methylbutan-2-yl)(methyl)amino)acetic acid
CID 44414568
(R)-2-((1-(2-(3-fluorophenylthio)phenoxy)propan-2-yl)(methyl)amino)acetic acid
CID 44414569
2-(Methyl(2-(2-(p-tolylthio)phenoxy)ethyl)amino)acetic acid
CID 44414640
(2S)-1-[2-[2-(4-fluorophenyl)sulfanylphenoxy]ethyl]pyrrolidine-2-carboxylic acid
CID 11152639
2-[2-[2-(3-Fluorophenyl)sulfanylphenoxy]propyl-methylamino]acetic acid
CID 11210260
(2S)-1-[2-[2-[4-(trifluoromethyl)phenyl]sulfanylphenoxy]ethyl]pyrrolidine-2-carboxylic Acid
CID 11384347
2-[methyl-[2-[2-[4-(trifluoromethyl)phenyl]sulfanylphenoxy]ethyl]amino]acetic Acid
CID 11417761

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[4-(trifluoromethyl)phenyl]sulfanylphenoxy]pyrrolidin-1-yl]propanoic acid?
The IUPAC name of 2-[3-[2-[4-(trifluoromethyl)phenyl]sulfanylphenoxy]pyrrolidin-1-yl]propanoic acid (CID 11304450) is 2-[3-[2-[4-(trifluoromethyl)phenyl]sulfanylphenoxy]pyrrolidin-1-yl]propanoic acid.
What is the SMILES notation for 2-[3-[2-[4-(trifluoromethyl)phenyl]sulfanylphenoxy]pyrrolidin-1-yl]propanoic acid?
The canonical SMILES for 2-[3-[2-[4-(trifluoromethyl)phenyl]sulfanylphenoxy]pyrrolidin-1-yl]propanoic acid is CC(C(=O)O)N1CCC(Oc2ccccc2Sc2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of 2-[3-[2-[4-(trifluoromethyl)phenyl]sulfanylphenoxy]pyrrolidin-1-yl]propanoic acid?
The InChIKey is SELYLOFNFOXBAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3NO3S/c1-13(19(25)26)24-11-10-15(12-24)27-17-4-2-3-5-18(17)28-16-8-6-14(7-9-16)20(21,22)23/h2-9,13,15H,10-12H2,1H3,(H,25,26).
What are the key properties of 2-[3-[2-[4-(trifluoromethyl)phenyl]sulfanylphenoxy]pyrrolidin-1-yl]propanoic acid?
2-[3-[2-[4-(trifluoromethyl)phenyl]sulfanylphenoxy]pyrrolidin-1-yl]propanoic acid has a molecular weight of 411.45 g/mol, XLogP of 4.78, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[4-(trifluoromethyl)phenyl]sulfanylphenoxy]pyrrolidin-1-yl]propanoic acid is sourced from PubChem (CID 11304450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).