methyl 5-[4-[2-[2-(trifluoromethyl)phenoxy]acetyl]piperazin-1-yl]sulfonylthiophene-3-carboxylate

C19H19F3N2O6S2 — CID 55607493

IUPACmethyl 5-[4-[2-[2-(trifluoromethyl)phenoxy]acetyl]piperazin-1-yl]sulfonylthiophene-3-carboxylate
SMILESCOC(=O)c1csc(S(=O)(=O)N2CCN(C(=O)COc3ccccc3C(F)(F)F)CC2)c1
InChIInChI=1S/C19H19F3N2O6S2/c1-29-18(26)13-10-17(31-12-13)32(27,28)24-8-6-23(7-9-24)16(25)11-30-15-5-3-2-4-14(15)19(20,21)22/h2-5,10,12H,6-9,11H2,1H3
InChIKeyXBPBMIYLGYWPMI-UHFFFAOYSA-N
MW492.50 g/mol
LogP2.47
Rot. Bonds6

About methyl 5-[4-[2-[2-(trifluoromethyl)phenoxy]acetyl]piperazin-1-yl]sulfonylthiophene-3-carboxylate

methyl 5-[4-[2-[2-(trifluoromethyl)phenoxy]acetyl]piperazin-1-yl]sulfonylthiophene-3-carboxylate (PubChem CID 55607493) has the molecular formula C19H19F3N2O6S2 and a molecular weight of 492.50 g/mol. Its IUPAC name is methyl 5-[4-[2-[2-(trifluoromethyl)phenoxy]acetyl]piperazin-1-yl]sulfonylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[4-[2-[2-(trifluoromethyl)phenoxy]acetyl]piperazin-1-yl]sulfonylthiophene-3-carboxylate
PubChem CID55607493
Molecular FormulaC19H19F3N2O6S2
Molecular Weight492.50 g/mol
Exact Mass492.06
IUPAC Namemethyl 5-[4-[2-[2-(trifluoromethyl)phenoxy]acetyl]piperazin-1-yl]sulfonylthiophene-3-carboxylate
SMILESCOC(=O)c1csc(S(=O)(=O)N2CCN(C(=O)COc3ccccc3C(F)(F)F)CC2)c1
InChIInChI=1S/C19H19F3N2O6S2/c1-29-18(26)13-10-17(31-12-13)32(27,28)24-8-6-23(7-9-24)16(25)11-30-15-5-3-2-4-14(15)19(20,21)22/h2-5,10,12H,6-9,11H2,1H3
InChIKeyXBPBMIYLGYWPMI-UHFFFAOYSA-N
XLogP2.47
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.50
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 5-[4-(2-bromobenzoyl)piperazin-1-yl]sulfonylthiophene-3-carboxylate
CID 55430428
methyl 5-[4-[4-(4-methylphenyl)butanoyl]piperazin-1-yl]sulfonylthiophene-3-carboxylate
CID 55772291
5-[4-(2-propoxyacetyl)piperazin-1-yl]sulfonylthiophene-3-carboxylic acid
CID 119221671
methyl 5-[4-[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]piperazin-1-yl]sulfonylthiophene-3-carboxylate
CID 46542126
2-phenoxy-1-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone
CID 4812262
methyl 5-[4-(4-phenyloxane-4-carbonyl)piperazin-1-yl]sulfonylthiophene-3-carboxylate
CID 55667992
methyl 5-[4-(2,5-dichlorothiophene-3-carbonyl)piperazin-1-yl]sulfonylthiophene-3-carboxylate
CID 55430479
1-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]-2-[2-(trifluoromethyl)phenoxy]ethanone
CID 95607032
methyl 5-[4-(1-propanoylpiperidine-2-carbonyl)piperazin-1-yl]sulfonylthiophene-3-carboxylate
CID 55965649
1-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-2-(2-tert-butylphenoxy)ethanone
CID 24658602
2-(2-methoxyphenoxy)-1-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 113078007
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[3,5-bis(trifluoromethyl)phenoxy]ethanone
CID 2544511

Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-[2-[2-(trifluoromethyl)phenoxy]acetyl]piperazin-1-yl]sulfonylthiophene-3-carboxylate?
The IUPAC name of methyl 5-[4-[2-[2-(trifluoromethyl)phenoxy]acetyl]piperazin-1-yl]sulfonylthiophene-3-carboxylate (CID 55607493) is methyl 5-[4-[2-[2-(trifluoromethyl)phenoxy]acetyl]piperazin-1-yl]sulfonylthiophene-3-carboxylate.
What is the SMILES notation for methyl 5-[4-[2-[2-(trifluoromethyl)phenoxy]acetyl]piperazin-1-yl]sulfonylthiophene-3-carboxylate?
The canonical SMILES for methyl 5-[4-[2-[2-(trifluoromethyl)phenoxy]acetyl]piperazin-1-yl]sulfonylthiophene-3-carboxylate is COC(=O)c1csc(S(=O)(=O)N2CCN(C(=O)COc3ccccc3C(F)(F)F)CC2)c1.
What is the InChIKey of methyl 5-[4-[2-[2-(trifluoromethyl)phenoxy]acetyl]piperazin-1-yl]sulfonylthiophene-3-carboxylate?
The InChIKey is XBPBMIYLGYWPMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N2O6S2/c1-29-18(26)13-10-17(31-12-13)32(27,28)24-8-6-23(7-9-24)16(25)11-30-15-5-3-2-4-14(15)19(20,21)22/h2-5,10,12H,6-9,11H2,1H3.
What are the key properties of methyl 5-[4-[2-[2-(trifluoromethyl)phenoxy]acetyl]piperazin-1-yl]sulfonylthiophene-3-carboxylate?
methyl 5-[4-[2-[2-(trifluoromethyl)phenoxy]acetyl]piperazin-1-yl]sulfonylthiophene-3-carboxylate has a molecular weight of 492.50 g/mol, XLogP of 2.47, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[4-[2-[2-(trifluoromethyl)phenoxy]acetyl]piperazin-1-yl]sulfonylthiophene-3-carboxylate is sourced from PubChem (CID 55607493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).