2-[2-oxo-2-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]ethyl]sulfanylacetic acid

C16H18F3NO3S — CID 120551044

IUPAC2-[2-oxo-2-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]ethyl]sulfanylacetic acid
SMILESO=C(O)CSCC(=O)N1CCC(c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C16H18F3NO3S/c17-16(18,19)13-3-1-11(2-4-13)12-5-7-20(8-6-12)14(21)9-24-10-15(22)23/h1-4,12H,5-10H2,(H,22,23)
InChIKeyUPQSBGVKLOEPKW-UHFFFAOYSA-N
MW361.39 g/mol
LogP3.23
Rot. Bonds5

About 2-[2-oxo-2-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]ethyl]sulfanylacetic acid

2-[2-oxo-2-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]ethyl]sulfanylacetic acid (PubChem CID 120551044) has the molecular formula C16H18F3NO3S and a molecular weight of 361.39 g/mol. Its IUPAC name is 2-[2-oxo-2-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]ethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-oxo-2-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]ethyl]sulfanylacetic acid
PubChem CID120551044
Molecular FormulaC16H18F3NO3S
Molecular Weight361.39 g/mol
Exact Mass361.10
IUPAC Name2-[2-oxo-2-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]ethyl]sulfanylacetic acid
SMILESO=C(O)CSCC(=O)N1CCC(c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C16H18F3NO3S/c17-16(18,19)13-3-1-11(2-4-13)12-5-7-20(8-6-12)14(21)9-24-10-15(22)23/h1-4,12H,5-10H2,(H,22,23)
InChIKeyUPQSBGVKLOEPKW-UHFFFAOYSA-N
XLogP3.23
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.39
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]sulfanylacetic acid
CID 104569524
2-[2-oxo-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]sulfanylacetic acid
CID 6736505
3-amino-1-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]butan-1-one;hydrochloride
CID 120874023
(2R,3R)-2-hydroxy-3-methyl-4-oxo-4-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]butanamide
CID 162583231
1-[4-(4-aminophenyl)piperidin-1-yl]-2-(dimethylamino)ethanone;bis(2,2,2-trifluoroacetic acid)
CID 131727836
1-[2-oxo-2-[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]ethyl]-3-phenylurea
CID 154839225
1-(4-hydroxypiperidin-1-yl)-3-[4-(trifluoromethyl)phenyl]propan-1-one
CID 111108326
[3,5-bis(trifluoromethyl)phenyl]-(4-phenylpiperidin-1-yl)methanone
CID 44765726
2-[2-oxo-2-(3-phenylpyrrolidin-1-yl)ethyl]sulfanylacetamide
CID 60605411
[1-oxo-3-phosphonooxy-1-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propan-2-yl]carbamic acid
CID 130364808
(4,4-difluoropyrrolidin-2-yl)-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
CID 120955413
[(2S,4S)-2-methylpiperidin-4-yl]-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;hydrochloride
CID 120641199

Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-2-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]ethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-oxo-2-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]ethyl]sulfanylacetic acid (CID 120551044) is 2-[2-oxo-2-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]ethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-oxo-2-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]ethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-oxo-2-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]ethyl]sulfanylacetic acid is O=C(O)CSCC(=O)N1CCC(c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of 2-[2-oxo-2-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]ethyl]sulfanylacetic acid?
The InChIKey is UPQSBGVKLOEPKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3NO3S/c17-16(18,19)13-3-1-11(2-4-13)12-5-7-20(8-6-12)14(21)9-24-10-15(22)23/h1-4,12H,5-10H2,(H,22,23).
What are the key properties of 2-[2-oxo-2-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]ethyl]sulfanylacetic acid?
2-[2-oxo-2-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]ethyl]sulfanylacetic acid has a molecular weight of 361.39 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-2-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]ethyl]sulfanylacetic acid is sourced from PubChem (CID 120551044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).