methyl 4-[2-methoxycarbonyl-6-(trifluoromethyl)-1-benzothiophen-3-yl]piperidine-1-carboxylate

C18H18F3NO4S — CID 58817546

IUPACmethyl 4-[2-methoxycarbonyl-6-(trifluoromethyl)-1-benzothiophen-3-yl]piperidine-1-carboxylate
SMILESCOC(=O)c1sc2cc(C(F)(F)F)ccc2c1C1CCN(C(=O)OC)CC1
InChIInChI=1S/C18H18F3NO4S/c1-25-16(23)15-14(10-5-7-22(8-6-10)17(24)26-2)12-4-3-11(18(19,20)21)9-13(12)27-15/h3-4,9-10H,5-8H2,1-2H3
InChIKeyDAYQIQLZOKABQH-UHFFFAOYSA-N
MW401.41 g/mol
LogP4.65
Rot. Bonds2

About methyl 4-[2-methoxycarbonyl-6-(trifluoromethyl)-1-benzothiophen-3-yl]piperidine-1-carboxylate

methyl 4-[2-methoxycarbonyl-6-(trifluoromethyl)-1-benzothiophen-3-yl]piperidine-1-carboxylate (PubChem CID 58817546) has the molecular formula C18H18F3NO4S and a molecular weight of 401.41 g/mol. Its IUPAC name is methyl 4-[2-methoxycarbonyl-6-(trifluoromethyl)-1-benzothiophen-3-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-methoxycarbonyl-6-(trifluoromethyl)-1-benzothiophen-3-yl]piperidine-1-carboxylate
PubChem CID58817546
Molecular FormulaC18H18F3NO4S
Molecular Weight401.41 g/mol
Exact Mass401.09
IUPAC Namemethyl 4-[2-methoxycarbonyl-6-(trifluoromethyl)-1-benzothiophen-3-yl]piperidine-1-carboxylate
SMILESCOC(=O)c1sc2cc(C(F)(F)F)ccc2c1C1CCN(C(=O)OC)CC1
InChIInChI=1S/C18H18F3NO4S/c1-25-16(23)15-14(10-5-7-22(8-6-10)17(24)26-2)12-4-3-11(18(19,20)21)9-13(12)27-15/h3-4,9-10H,5-8H2,1-2H3
InChIKeyDAYQIQLZOKABQH-UHFFFAOYSA-N
XLogP4.65
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.41
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-methoxycarbonyl-6-(trifluoromethyl)-1-benzothiophen-3-yl]piperidine-1-carboxylate?
The IUPAC name of methyl 4-[2-methoxycarbonyl-6-(trifluoromethyl)-1-benzothiophen-3-yl]piperidine-1-carboxylate (CID 58817546) is methyl 4-[2-methoxycarbonyl-6-(trifluoromethyl)-1-benzothiophen-3-yl]piperidine-1-carboxylate.
What is the SMILES notation for methyl 4-[2-methoxycarbonyl-6-(trifluoromethyl)-1-benzothiophen-3-yl]piperidine-1-carboxylate?
The canonical SMILES for methyl 4-[2-methoxycarbonyl-6-(trifluoromethyl)-1-benzothiophen-3-yl]piperidine-1-carboxylate is COC(=O)c1sc2cc(C(F)(F)F)ccc2c1C1CCN(C(=O)OC)CC1.
What is the InChIKey of methyl 4-[2-methoxycarbonyl-6-(trifluoromethyl)-1-benzothiophen-3-yl]piperidine-1-carboxylate?
The InChIKey is DAYQIQLZOKABQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3NO4S/c1-25-16(23)15-14(10-5-7-22(8-6-10)17(24)26-2)12-4-3-11(18(19,20)21)9-13(12)27-15/h3-4,9-10H,5-8H2,1-2H3.
What are the key properties of methyl 4-[2-methoxycarbonyl-6-(trifluoromethyl)-1-benzothiophen-3-yl]piperidine-1-carboxylate?
methyl 4-[2-methoxycarbonyl-6-(trifluoromethyl)-1-benzothiophen-3-yl]piperidine-1-carboxylate has a molecular weight of 401.41 g/mol, XLogP of 4.65, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-methoxycarbonyl-6-(trifluoromethyl)-1-benzothiophen-3-yl]piperidine-1-carboxylate is sourced from PubChem (CID 58817546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).