2,2,2-trifluoroacetic acid;2,2,2-trifluoro-1-[5-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]thiophen-2-yl]ethanone

C16H18F6N2O6S2 — CID 171926349

IUPAC2,2,2-trifluoroacetic acid;2,2,2-trifluoro-1-[5-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]thiophen-2-yl]ethanone
SMILESCS(=O)(=O)CCN1CCN(C(=O)c2ccc(C(=O)C(F)(F)F)s2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H17F3N2O4S2.C2HF3O2/c1-25(22,23)9-8-18-4-6-19(7-5-18)13(21)11-3-2-10(24-11)12(20)14(15,16)17;3-2(4,5)1(6)7/h2-3H,4-9H2,1H3;(H,6,7)
InChIKeyVJADDAOEOJLUAF-UHFFFAOYSA-N
MW512.45 g/mol
LogP1.93
Rot. Bonds5

About 2,2,2-trifluoroacetic acid;2,2,2-trifluoro-1-[5-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]thiophen-2-yl]ethanone

2,2,2-trifluoroacetic acid;2,2,2-trifluoro-1-[5-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]thiophen-2-yl]ethanone (PubChem CID 171926349) has the molecular formula C16H18F6N2O6S2 and a molecular weight of 512.45 g/mol. Its IUPAC name is 2,2,2-trifluoroacetic acid;2,2,2-trifluoro-1-[5-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]thiophen-2-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoroacetic acid;2,2,2-trifluoro-1-[5-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]thiophen-2-yl]ethanone
PubChem CID171926349
Molecular FormulaC16H18F6N2O6S2
Molecular Weight512.45 g/mol
Exact Mass512.05
IUPAC Name2,2,2-trifluoroacetic acid;2,2,2-trifluoro-1-[5-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]thiophen-2-yl]ethanone
SMILESCS(=O)(=O)CCN1CCN(C(=O)c2ccc(C(=O)C(F)(F)F)s2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H17F3N2O4S2.C2HF3O2/c1-25(22,23)9-8-18-4-6-19(7-5-18)13(21)11-3-2-10(24-11)12(20)14(15,16)17;3-2(4,5)1(6)7/h2-3H,4-9H2,1H3;(H,6,7)
InChIKeyVJADDAOEOJLUAF-UHFFFAOYSA-N
XLogP1.93
TPSA112.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.45
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroacetic acid;2,2,2-trifluoro-1-[5-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]thiophen-2-yl]ethanone?
The IUPAC name of 2,2,2-trifluoroacetic acid;2,2,2-trifluoro-1-[5-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]thiophen-2-yl]ethanone (CID 171926349) is 2,2,2-trifluoroacetic acid;2,2,2-trifluoro-1-[5-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]thiophen-2-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoroacetic acid;2,2,2-trifluoro-1-[5-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]thiophen-2-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoroacetic acid;2,2,2-trifluoro-1-[5-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]thiophen-2-yl]ethanone is CS(=O)(=O)CCN1CCN(C(=O)c2ccc(C(=O)C(F)(F)F)s2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroacetic acid;2,2,2-trifluoro-1-[5-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]thiophen-2-yl]ethanone?
The InChIKey is VJADDAOEOJLUAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N2O4S2.C2HF3O2/c1-25(22,23)9-8-18-4-6-19(7-5-18)13(21)11-3-2-10(24-11)12(20)14(15,16)17;3-2(4,5)1(6)7/h2-3H,4-9H2,1H3;(H,6,7).
What are the key properties of 2,2,2-trifluoroacetic acid;2,2,2-trifluoro-1-[5-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]thiophen-2-yl]ethanone?
2,2,2-trifluoroacetic acid;2,2,2-trifluoro-1-[5-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]thiophen-2-yl]ethanone has a molecular weight of 512.45 g/mol, XLogP of 1.93, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroacetic acid;2,2,2-trifluoro-1-[5-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]thiophen-2-yl]ethanone is sourced from PubChem (CID 171926349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).