2-[(4-cyano-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-5-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide

C20H17F3N4OS — CID 5297519

IUPAC2-[(4-cyano-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-5-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide
SMILESN#Cc1cc2c(nc1SCC(=O)Nc1ccc(C(F)(F)F)cc1)C1CCN2CC1
InChIInChI=1S/C20H17F3N4OS/c21-20(22,23)14-1-3-15(4-2-14)25-17(28)11-29-19-13(10-24)9-16-18(26-19)12-5-7-27(16)8-6-12/h1-4,9,12H,5-8,11H2,(H,25,28)
InChIKeyQJXQRSLDTKNHBY-UHFFFAOYSA-N
MW418.44 g/mol
LogP4.40
Rot. Bonds4

About 2-[(4-cyano-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-5-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide

2-[(4-cyano-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-5-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide (PubChem CID 5297519) has the molecular formula C20H17F3N4OS and a molecular weight of 418.44 g/mol. Its IUPAC name is 2-[(4-cyano-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-5-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[(4-cyano-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-5-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide
PubChem CID5297519
Molecular FormulaC20H17F3N4OS
Molecular Weight418.44 g/mol
Exact Mass418.11
IUPAC Name2-[(4-cyano-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-5-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide
SMILESN#Cc1cc2c(nc1SCC(=O)Nc1ccc(C(F)(F)F)cc1)C1CCN2CC1
InChIInChI=1S/C20H17F3N4OS/c21-20(22,23)14-1-3-15(4-2-14)25-17(28)11-29-19-13(10-24)9-16-18(26-19)12-5-7-27(16)8-6-12/h1-4,9,12H,5-8,11H2,(H,25,28)
InChIKeyQJXQRSLDTKNHBY-UHFFFAOYSA-N
XLogP4.40
TPSA69.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.44
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyano-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-5-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[(4-cyano-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-5-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide (CID 5297519) is 2-[(4-cyano-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-5-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[(4-cyano-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-5-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[(4-cyano-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-5-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide is N#Cc1cc2c(nc1SCC(=O)Nc1ccc(C(F)(F)F)cc1)C1CCN2CC1.
What is the InChIKey of 2-[(4-cyano-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-5-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide?
The InChIKey is QJXQRSLDTKNHBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N4OS/c21-20(22,23)14-1-3-15(4-2-14)25-17(28)11-29-19-13(10-24)9-16-18(26-19)12-5-7-27(16)8-6-12/h1-4,9,12H,5-8,11H2,(H,25,28).
What are the key properties of 2-[(4-cyano-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-5-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide?
2-[(4-cyano-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-5-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide has a molecular weight of 418.44 g/mol, XLogP of 4.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyano-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-5-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 5297519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).