2-[2-oxo-2-[2-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-1-yl]ethyl]sulfanylacetic acid

C13H14F3N3O3S — CID 136552081

IUPAC2-[2-oxo-2-[2-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-1-yl]ethyl]sulfanylacetic acid
SMILESO=C(O)CSCC(=O)N1CCCC1c1nccc(C(F)(F)F)n1
InChIInChI=1S/C13H14F3N3O3S/c14-13(15,16)9-3-4-17-12(18-9)8-2-1-5-19(8)10(20)6-23-7-11(21)22/h3-4,8H,1-2,5-7H2,(H,21,22)
InChIKeyUNGSFOGRDMWLJA-UHFFFAOYSA-N
MW349.33 g/mol
LogP1.98
Rot. Bonds5

About 2-[2-oxo-2-[2-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-1-yl]ethyl]sulfanylacetic acid

2-[2-oxo-2-[2-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-1-yl]ethyl]sulfanylacetic acid (PubChem CID 136552081) has the molecular formula C13H14F3N3O3S and a molecular weight of 349.33 g/mol. Its IUPAC name is 2-[2-oxo-2-[2-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-1-yl]ethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-oxo-2-[2-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-1-yl]ethyl]sulfanylacetic acid
PubChem CID136552081
Molecular FormulaC13H14F3N3O3S
Molecular Weight349.33 g/mol
Exact Mass349.07
IUPAC Name2-[2-oxo-2-[2-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-1-yl]ethyl]sulfanylacetic acid
SMILESO=C(O)CSCC(=O)N1CCCC1c1nccc(C(F)(F)F)n1
InChIInChI=1S/C13H14F3N3O3S/c14-13(15,16)9-3-4-17-12(18-9)8-2-1-5-19(8)10(20)6-23-7-11(21)22/h3-4,8H,1-2,5-7H2,(H,21,22)
InChIKeyUNGSFOGRDMWLJA-UHFFFAOYSA-N
XLogP1.98
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.33
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[2-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-1-yl]methyl]benzoic acid
CID 138032201
2-[2-oxo-2-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]ethyl]sulfanylacetic acid
CID 104569593
2-[2-[2-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]azepan-1-yl]-2-oxoethyl]sulfanylacetic acid
CID 120552919
1-[(2R)-2-[(2R)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one
CID 95315380
2-[4-(hydroxymethyl)pyrimidin-2-yl]pyrrolidine-1-carboxylic acid
CID 137498982
1-[2-(4-methylpyrimidin-2-yl)piperidin-1-yl]propan-1-one
CID 73439064
2-[1-[[3-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-1-yl]methyl]cyclopropyl]acetic acid
CID 136570150
1-(3-methylpiperidin-1-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone
CID 46518643
1-(2-thiophen-3-ylpyrrolidin-1-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone
CID 55714601
1-[(2R)-2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-1-yl]ethanone
CID 124973760
1-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-1-yl]ethanone
CID 127244749
1-[(2S)-2-[4-[(dimethylamino)methyl]pyrimidin-2-yl]pyrrolidin-1-yl]-2-(4-fluorophenyl)ethanone
CID 125013326

Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-2-[2-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-1-yl]ethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-oxo-2-[2-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-1-yl]ethyl]sulfanylacetic acid (CID 136552081) is 2-[2-oxo-2-[2-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-1-yl]ethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-oxo-2-[2-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-1-yl]ethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-oxo-2-[2-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-1-yl]ethyl]sulfanylacetic acid is O=C(O)CSCC(=O)N1CCCC1c1nccc(C(F)(F)F)n1.
What is the InChIKey of 2-[2-oxo-2-[2-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-1-yl]ethyl]sulfanylacetic acid?
The InChIKey is UNGSFOGRDMWLJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3O3S/c14-13(15,16)9-3-4-17-12(18-9)8-2-1-5-19(8)10(20)6-23-7-11(21)22/h3-4,8H,1-2,5-7H2,(H,21,22).
What are the key properties of 2-[2-oxo-2-[2-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-1-yl]ethyl]sulfanylacetic acid?
2-[2-oxo-2-[2-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-1-yl]ethyl]sulfanylacetic acid has a molecular weight of 349.33 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-2-[2-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-1-yl]ethyl]sulfanylacetic acid is sourced from PubChem (CID 136552081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).