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

C15H17F3N2O3S — CID 6736505

IUPAC2-[2-oxo-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]sulfanylacetic acid
SMILESO=C(O)CSCC(=O)N1CCN(c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C15H17F3N2O3S/c16-15(17,18)11-1-3-12(4-2-11)19-5-7-20(8-6-19)13(21)9-24-10-14(22)23/h1-4H,5-10H2,(H,22,23)
InChIKeyZHYXAFQIMXVPQL-UHFFFAOYSA-N
MW362.37 g/mol
LogP2.17
Rot. Bonds5

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

2-[2-oxo-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]sulfanylacetic acid (PubChem CID 6736505) has the molecular formula C15H17F3N2O3S and a molecular weight of 362.37 g/mol. Its IUPAC name is 2-[2-oxo-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-oxo-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]sulfanylacetic acid
PubChem CID6736505
Molecular FormulaC15H17F3N2O3S
Molecular Weight362.37 g/mol
Exact Mass362.09
IUPAC Name2-[2-oxo-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]sulfanylacetic acid
SMILESO=C(O)CSCC(=O)N1CCN(c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C15H17F3N2O3S/c16-15(17,18)11-1-3-12(4-2-11)19-5-7-20(8-6-19)13(21)9-24-10-14(22)23/h1-4H,5-10H2,(H,22,23)
InChIKeyZHYXAFQIMXVPQL-UHFFFAOYSA-N
XLogP2.17
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.37
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

9-oxo-9-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]nonanoic acid
CID 71523643
3,3-dimethyl-5-oxo-5-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]pentanoic acid
CID 6736534
2-[2-oxo-2-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]ethyl]sulfanylacetic acid
CID 120551044
4-hydroxy-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one
CID 167913460
1-(4-ethylpiperazin-1-yl)-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 57442902
3-phenoxy-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one
CID 113078078
2-benzylsulfanyl-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 4177185
2-[4-[4-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]acetic acid
CID 62823600
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[4-(trifluoromethyl)phenoxy]ethanone
CID 7274685
N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-4-(trifluoromethyl)benzamide
CID 9081766
1-(4-prop-2-enylpiperazin-1-yl)-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 57442675
(2R)-2-amino-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one
CID 97341723

Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-oxo-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]sulfanylacetic acid (CID 6736505) is 2-[2-oxo-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-oxo-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-oxo-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]sulfanylacetic acid is O=C(O)CSCC(=O)N1CCN(c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of 2-[2-oxo-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]sulfanylacetic acid?
The InChIKey is ZHYXAFQIMXVPQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N2O3S/c16-15(17,18)11-1-3-12(4-2-11)19-5-7-20(8-6-19)13(21)9-24-10-14(22)23/h1-4H,5-10H2,(H,22,23).
What are the key properties of 2-[2-oxo-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]sulfanylacetic acid?
2-[2-oxo-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]sulfanylacetic acid has a molecular weight of 362.37 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]sulfanylacetic acid is sourced from PubChem (CID 6736505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).