3-[2-[6-amino-8-(trifluoromethyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraen-5-yl]-2-oxoethyl]benzonitrile

C20H14F3N3OS — CID 158069459

IUPAC3-[2-[6-amino-8-(trifluoromethyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraen-5-yl]-2-oxoethyl]benzonitrile
SMILESN#Cc1cccc(CC(=O)c2sc3nc4c(c(C(F)(F)F)c3c2N)CCC4)c1
InChIInChI=1S/C20H14F3N3OS/c21-20(22,23)16-12-5-2-6-13(12)26-19-15(16)17(25)18(28-19)14(27)8-10-3-1-4-11(7-10)9-24/h1,3-4,7H,2,5-6,8,25H2
InChIKeyFLQLZCJBSYNWIM-UHFFFAOYSA-N
MW401.41 g/mol
LogP4.68
Rot. Bonds3

About 3-[2-[6-amino-8-(trifluoromethyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraen-5-yl]-2-oxoethyl]benzonitrile

3-[2-[6-amino-8-(trifluoromethyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraen-5-yl]-2-oxoethyl]benzonitrile (PubChem CID 158069459) has the molecular formula C20H14F3N3OS and a molecular weight of 401.41 g/mol. Its IUPAC name is 3-[2-[6-amino-8-(trifluoromethyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraen-5-yl]-2-oxoethyl]benzonitrile.

Molecular Properties

Compound Name3-[2-[6-amino-8-(trifluoromethyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraen-5-yl]-2-oxoethyl]benzonitrile
PubChem CID158069459
Molecular FormulaC20H14F3N3OS
Molecular Weight401.41 g/mol
Exact Mass401.08
IUPAC Name3-[2-[6-amino-8-(trifluoromethyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraen-5-yl]-2-oxoethyl]benzonitrile
SMILESN#Cc1cccc(CC(=O)c2sc3nc4c(c(C(F)(F)F)c3c2N)CCC4)c1
InChIInChI=1S/C20H14F3N3OS/c21-20(22,23)16-12-5-2-6-13(12)26-19-15(16)17(25)18(28-19)14(27)8-10-3-1-4-11(7-10)9-24/h1,3-4,7H,2,5-6,8,25H2
InChIKeyFLQLZCJBSYNWIM-UHFFFAOYSA-N
XLogP4.68
TPSA79.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.41
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[6-amino-8-(trifluoromethyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraen-5-yl]-2-oxoethyl]benzonitrile?
The IUPAC name of 3-[2-[6-amino-8-(trifluoromethyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraen-5-yl]-2-oxoethyl]benzonitrile (CID 158069459) is 3-[2-[6-amino-8-(trifluoromethyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraen-5-yl]-2-oxoethyl]benzonitrile.
What is the SMILES notation for 3-[2-[6-amino-8-(trifluoromethyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraen-5-yl]-2-oxoethyl]benzonitrile?
The canonical SMILES for 3-[2-[6-amino-8-(trifluoromethyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraen-5-yl]-2-oxoethyl]benzonitrile is N#Cc1cccc(CC(=O)c2sc3nc4c(c(C(F)(F)F)c3c2N)CCC4)c1.
What is the InChIKey of 3-[2-[6-amino-8-(trifluoromethyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraen-5-yl]-2-oxoethyl]benzonitrile?
The InChIKey is FLQLZCJBSYNWIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F3N3OS/c21-20(22,23)16-12-5-2-6-13(12)26-19-15(16)17(25)18(28-19)14(27)8-10-3-1-4-11(7-10)9-24/h1,3-4,7H,2,5-6,8,25H2.
What are the key properties of 3-[2-[6-amino-8-(trifluoromethyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraen-5-yl]-2-oxoethyl]benzonitrile?
3-[2-[6-amino-8-(trifluoromethyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraen-5-yl]-2-oxoethyl]benzonitrile has a molecular weight of 401.41 g/mol, XLogP of 4.68, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[6-amino-8-(trifluoromethyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraen-5-yl]-2-oxoethyl]benzonitrile is sourced from PubChem (CID 158069459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).