1'-[[1-(2-methylsulfonylethyl)triazol-4-yl]methyl]-5-(trifluoromethyl)spiro[1H-2-benzofuran-3,4'-piperidine]-1-carboxamide

C20H24F3N5O4S — CID 169137976

IUPAC1'-[[1-(2-methylsulfonylethyl)triazol-4-yl]methyl]-5-(trifluoromethyl)spiro[1H-2-benzofuran-3,4'-piperidine]-1-carboxamide
SMILESCS(=O)(=O)CCn1cc(CN2CCC3(CC2)OC(C(N)=O)c2ccc(C(F)(F)F)cc23)nn1
InChIInChI=1S/C20H24F3N5O4S/c1-33(30,31)9-8-28-12-14(25-26-28)11-27-6-4-19(5-7-27)16-10-13(20(21,22)23)2-3-15(16)17(32-19)18(24)29/h2-3,10,12,17H,4-9,11H2,1H3,(H2,24,29)
InChIKeyXQMPJTSTPSRNIX-UHFFFAOYSA-N
MW487.50 g/mol
LogP1.39
Rot. Bonds6

About 1'-[[1-(2-methylsulfonylethyl)triazol-4-yl]methyl]-5-(trifluoromethyl)spiro[1H-2-benzofuran-3,4'-piperidine]-1-carboxamide

1'-[[1-(2-methylsulfonylethyl)triazol-4-yl]methyl]-5-(trifluoromethyl)spiro[1H-2-benzofuran-3,4'-piperidine]-1-carboxamide (PubChem CID 169137976) has the molecular formula C20H24F3N5O4S and a molecular weight of 487.50 g/mol. Its IUPAC name is 1'-[[1-(2-methylsulfonylethyl)triazol-4-yl]methyl]-5-(trifluoromethyl)spiro[1H-2-benzofuran-3,4'-piperidine]-1-carboxamide.

Molecular Properties

Compound Name1'-[[1-(2-methylsulfonylethyl)triazol-4-yl]methyl]-5-(trifluoromethyl)spiro[1H-2-benzofuran-3,4'-piperidine]-1-carboxamide
PubChem CID169137976
Molecular FormulaC20H24F3N5O4S
Molecular Weight487.50 g/mol
Exact Mass487.15
IUPAC Name1'-[[1-(2-methylsulfonylethyl)triazol-4-yl]methyl]-5-(trifluoromethyl)spiro[1H-2-benzofuran-3,4'-piperidine]-1-carboxamide
SMILESCS(=O)(=O)CCn1cc(CN2CCC3(CC2)OC(C(N)=O)c2ccc(C(F)(F)F)cc23)nn1
InChIInChI=1S/C20H24F3N5O4S/c1-33(30,31)9-8-28-12-14(25-26-28)11-27-6-4-19(5-7-27)16-10-13(20(21,22)23)2-3-15(16)17(32-19)18(24)29/h2-3,10,12,17H,4-9,11H2,1H3,(H2,24,29)
InChIKeyXQMPJTSTPSRNIX-UHFFFAOYSA-N
XLogP1.39
TPSA120.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.50
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1'-[[1-(2-methylsulfonylethyl)triazol-4-yl]methyl]-5-(trifluoromethyl)spiro[1H-2-benzofuran-3,4'-piperidine]-1-carboxamide?
The IUPAC name of 1'-[[1-(2-methylsulfonylethyl)triazol-4-yl]methyl]-5-(trifluoromethyl)spiro[1H-2-benzofuran-3,4'-piperidine]-1-carboxamide (CID 169137976) is 1'-[[1-(2-methylsulfonylethyl)triazol-4-yl]methyl]-5-(trifluoromethyl)spiro[1H-2-benzofuran-3,4'-piperidine]-1-carboxamide.
What is the SMILES notation for 1'-[[1-(2-methylsulfonylethyl)triazol-4-yl]methyl]-5-(trifluoromethyl)spiro[1H-2-benzofuran-3,4'-piperidine]-1-carboxamide?
The canonical SMILES for 1'-[[1-(2-methylsulfonylethyl)triazol-4-yl]methyl]-5-(trifluoromethyl)spiro[1H-2-benzofuran-3,4'-piperidine]-1-carboxamide is CS(=O)(=O)CCn1cc(CN2CCC3(CC2)OC(C(N)=O)c2ccc(C(F)(F)F)cc23)nn1.
What is the InChIKey of 1'-[[1-(2-methylsulfonylethyl)triazol-4-yl]methyl]-5-(trifluoromethyl)spiro[1H-2-benzofuran-3,4'-piperidine]-1-carboxamide?
The InChIKey is XQMPJTSTPSRNIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F3N5O4S/c1-33(30,31)9-8-28-12-14(25-26-28)11-27-6-4-19(5-7-27)16-10-13(20(21,22)23)2-3-15(16)17(32-19)18(24)29/h2-3,10,12,17H,4-9,11H2,1H3,(H2,24,29).
What are the key properties of 1'-[[1-(2-methylsulfonylethyl)triazol-4-yl]methyl]-5-(trifluoromethyl)spiro[1H-2-benzofuran-3,4'-piperidine]-1-carboxamide?
1'-[[1-(2-methylsulfonylethyl)triazol-4-yl]methyl]-5-(trifluoromethyl)spiro[1H-2-benzofuran-3,4'-piperidine]-1-carboxamide has a molecular weight of 487.50 g/mol, XLogP of 1.39, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[[1-(2-methylsulfonylethyl)triazol-4-yl]methyl]-5-(trifluoromethyl)spiro[1H-2-benzofuran-3,4'-piperidine]-1-carboxamide is sourced from PubChem (CID 169137976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).