5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]thiophene-2-carboxamide

C21H17F3N2O4S — CID 55613770

IUPAC5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]thiophene-2-carboxamide
SMILESO=C(NCc1cccnc1OCC(F)(F)F)c1ccc(-c2ccc3c(c2)OCCO3)s1
InChIInChI=1S/C21H17F3N2O4S/c22-21(23,24)12-30-20-14(2-1-7-25-20)11-26-19(27)18-6-5-17(31-18)13-3-4-15-16(10-13)29-9-8-28-15/h1-7,10H,8-9,11-12H2,(H,26,27)
InChIKeyALCSFQOAPBBIHU-UHFFFAOYSA-N
MW450.44 g/mol
LogP4.45
Rot. Bonds6

About 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]thiophene-2-carboxamide

5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]thiophene-2-carboxamide (PubChem CID 55613770) has the molecular formula C21H17F3N2O4S and a molecular weight of 450.44 g/mol. Its IUPAC name is 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]thiophene-2-carboxamide
PubChem CID55613770
Molecular FormulaC21H17F3N2O4S
Molecular Weight450.44 g/mol
Exact Mass450.09
IUPAC Name5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]thiophene-2-carboxamide
SMILESO=C(NCc1cccnc1OCC(F)(F)F)c1ccc(-c2ccc3c(c2)OCCO3)s1
InChIInChI=1S/C21H17F3N2O4S/c22-21(23,24)12-30-20-14(2-1-7-25-20)11-26-19(27)18-6-5-17(31-18)13-3-4-15-16(10-13)29-9-8-28-15/h1-7,10H,8-9,11-12H2,(H,26,27)
InChIKeyALCSFQOAPBBIHU-UHFFFAOYSA-N
XLogP4.45
TPSA69.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.44
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]thiophene-2-carboxamide?
The IUPAC name of 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]thiophene-2-carboxamide (CID 55613770) is 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]thiophene-2-carboxamide?
The canonical SMILES for 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]thiophene-2-carboxamide is O=C(NCc1cccnc1OCC(F)(F)F)c1ccc(-c2ccc3c(c2)OCCO3)s1.
What is the InChIKey of 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]thiophene-2-carboxamide?
The InChIKey is ALCSFQOAPBBIHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N2O4S/c22-21(23,24)12-30-20-14(2-1-7-25-20)11-26-19(27)18-6-5-17(31-18)13-3-4-15-16(10-13)29-9-8-28-15/h1-7,10H,8-9,11-12H2,(H,26,27).
What are the key properties of 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]thiophene-2-carboxamide?
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]thiophene-2-carboxamide has a molecular weight of 450.44 g/mol, XLogP of 4.45, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 55613770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).