copper;methane;3-(1-methoxycarbonylpiperidin-4-yl)-6-(trifluoromethyl)-1-benzothiophene-2-carboxylic acid;methyl 4-[6-(trifluoromethyl)-1-benzothiophen-3-yl]piperidine-1-carboxylate

C34H36CuF6N2O6S2 — CID 157343130

IUPACcopper;methane;3-(1-methoxycarbonylpiperidin-4-yl)-6-(trifluoromethyl)-1-benzothiophene-2-carboxylic acid;methyl 4-[6-(trifluoromethyl)-1-benzothiophen-3-yl]piperidine-1-carboxylate
SMILESC.COC(=O)N1CCC(c2c(C(=O)O)sc3cc(C(F)(F)F)ccc23)CC1.COC(=O)N1CCC(c2csc3cc(C(F)(F)F)ccc23)CC1.[Cu]
InChIInChI=1S/C17H16F3NO4S.C16H16F3NO2S.CH4.Cu/c1-25-16(24)21-6-4-9(5-7-21)13-11-3-2-10(17(18,19)20)8-12(11)26-14(13)15(22)23;1-22-15(21)20-6-4-10(5-7-20)13-9-23-14-8-11(16(17,18)19)2-3-12(13)14;;/h2-3,8-9H,4-7H2,1H3,(H,22,23);2-3,8-10H,4-7H2,1H3;1H4;
InChIKeyBGQFOSURIMXZHN-UHFFFAOYSA-N
MW810.34 g/mol
LogP10.06
Rot. Bonds3

About copper;methane;3-(1-methoxycarbonylpiperidin-4-yl)-6-(trifluoromethyl)-1-benzothiophene-2-carboxylic acid;methyl 4-[6-(trifluoromethyl)-1-benzothiophen-3-yl]piperidine-1-carboxylate

copper;methane;3-(1-methoxycarbonylpiperidin-4-yl)-6-(trifluoromethyl)-1-benzothiophene-2-carboxylic acid;methyl 4-[6-(trifluoromethyl)-1-benzothiophen-3-yl]piperidine-1-carboxylate (PubChem CID 157343130) has the molecular formula C34H36CuF6N2O6S2 and a molecular weight of 810.34 g/mol. Its IUPAC name is copper;methane;3-(1-methoxycarbonylpiperidin-4-yl)-6-(trifluoromethyl)-1-benzothiophene-2-carboxylic acid;methyl 4-[6-(trifluoromethyl)-1-benzothiophen-3-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namecopper;methane;3-(1-methoxycarbonylpiperidin-4-yl)-6-(trifluoromethyl)-1-benzothiophene-2-carboxylic acid;methyl 4-[6-(trifluoromethyl)-1-benzothiophen-3-yl]piperidine-1-carboxylate
PubChem CID157343130
Molecular FormulaC34H36CuF6N2O6S2
Molecular Weight810.34 g/mol
Exact Mass809.12
IUPAC Namecopper;methane;3-(1-methoxycarbonylpiperidin-4-yl)-6-(trifluoromethyl)-1-benzothiophene-2-carboxylic acid;methyl 4-[6-(trifluoromethyl)-1-benzothiophen-3-yl]piperidine-1-carboxylate
SMILESC.COC(=O)N1CCC(c2c(C(=O)O)sc3cc(C(F)(F)F)ccc23)CC1.COC(=O)N1CCC(c2csc3cc(C(F)(F)F)ccc23)CC1.[Cu]
InChIInChI=1S/C17H16F3NO4S.C16H16F3NO2S.CH4.Cu/c1-25-16(24)21-6-4-9(5-7-21)13-11-3-2-10(17(18,19)20)8-12(11)26-14(13)15(22)23;1-22-15(21)20-6-4-10(5-7-20)13-9-23-14-8-11(16(17,18)19)2-3-12(13)14;;/h2-3,8-9H,4-7H2,1H3,(H,22,23);2-3,8-10H,4-7H2,1H3;1H4;
InChIKeyBGQFOSURIMXZHN-UHFFFAOYSA-N
XLogP10.06
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500810.34
LogP ≤ 510.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze copper;methane;3-(1-methoxycarbonylpiperidin-4-yl)-6-(trifluoromethyl)-1-benzothiophene-2-carboxylic acid;methyl 4-[6-(trifluoromethyl)-1-benzothiophen-3-yl]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of copper;methane;3-(1-methoxycarbonylpiperidin-4-yl)-6-(trifluoromethyl)-1-benzothiophene-2-carboxylic acid;methyl 4-[6-(trifluoromethyl)-1-benzothiophen-3-yl]piperidine-1-carboxylate?
The IUPAC name of copper;methane;3-(1-methoxycarbonylpiperidin-4-yl)-6-(trifluoromethyl)-1-benzothiophene-2-carboxylic acid;methyl 4-[6-(trifluoromethyl)-1-benzothiophen-3-yl]piperidine-1-carboxylate (CID 157343130) is copper;methane;3-(1-methoxycarbonylpiperidin-4-yl)-6-(trifluoromethyl)-1-benzothiophene-2-carboxylic acid;methyl 4-[6-(trifluoromethyl)-1-benzothiophen-3-yl]piperidine-1-carboxylate.
What is the SMILES notation for copper;methane;3-(1-methoxycarbonylpiperidin-4-yl)-6-(trifluoromethyl)-1-benzothiophene-2-carboxylic acid;methyl 4-[6-(trifluoromethyl)-1-benzothiophen-3-yl]piperidine-1-carboxylate?
The canonical SMILES for copper;methane;3-(1-methoxycarbonylpiperidin-4-yl)-6-(trifluoromethyl)-1-benzothiophene-2-carboxylic acid;methyl 4-[6-(trifluoromethyl)-1-benzothiophen-3-yl]piperidine-1-carboxylate is C.COC(=O)N1CCC(c2c(C(=O)O)sc3cc(C(F)(F)F)ccc23)CC1.COC(=O)N1CCC(c2csc3cc(C(F)(F)F)ccc23)CC1.[Cu].
What is the InChIKey of copper;methane;3-(1-methoxycarbonylpiperidin-4-yl)-6-(trifluoromethyl)-1-benzothiophene-2-carboxylic acid;methyl 4-[6-(trifluoromethyl)-1-benzothiophen-3-yl]piperidine-1-carboxylate?
The InChIKey is BGQFOSURIMXZHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3NO4S.C16H16F3NO2S.CH4.Cu/c1-25-16(24)21-6-4-9(5-7-21)13-11-3-2-10(17(18,19)20)8-12(11)26-14(13)15(22)23;1-22-15(21)20-6-4-10(5-7-20)13-9-23-14-8-11(16(17,18)19)2-3-12(13)14;;/h2-3,8-9H,4-7H2,1H3,(H,22,23);2-3,8-10H,4-7H2,1H3;1H4;.
What are the key properties of copper;methane;3-(1-methoxycarbonylpiperidin-4-yl)-6-(trifluoromethyl)-1-benzothiophene-2-carboxylic acid;methyl 4-[6-(trifluoromethyl)-1-benzothiophen-3-yl]piperidine-1-carboxylate?
copper;methane;3-(1-methoxycarbonylpiperidin-4-yl)-6-(trifluoromethyl)-1-benzothiophene-2-carboxylic acid;methyl 4-[6-(trifluoromethyl)-1-benzothiophen-3-yl]piperidine-1-carboxylate has a molecular weight of 810.34 g/mol, XLogP of 10.06, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for copper;methane;3-(1-methoxycarbonylpiperidin-4-yl)-6-(trifluoromethyl)-1-benzothiophene-2-carboxylic acid;methyl 4-[6-(trifluoromethyl)-1-benzothiophen-3-yl]piperidine-1-carboxylate is sourced from PubChem (CID 157343130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).