3-[3-(trifluoromethyl)phenyl]-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene

C21H21F3N2S — CID 22735407

IUPAC3-[3-(trifluoromethyl)phenyl]-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene
SMILESFC(F)(F)c1cccc(-c2cc3c4c(c2)C2CNCCC2N4CCCS3)c1
InChIInChI=1S/C21H21F3N2S/c22-21(23,24)15-4-1-3-13(9-15)14-10-16-17-12-25-6-5-18(17)26-7-2-8-27-19(11-14)20(16)26/h1,3-4,9-11,17-18,25H,2,5-8,12H2
InChIKeyGCUDUNADUNVWJL-UHFFFAOYSA-N
MW390.47 g/mol
LogP5.13
Rot. Bonds1

About 3-[3-(trifluoromethyl)phenyl]-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene

3-[3-(trifluoromethyl)phenyl]-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene (PubChem CID 22735407) has the molecular formula C21H21F3N2S and a molecular weight of 390.47 g/mol. Its IUPAC name is 3-[3-(trifluoromethyl)phenyl]-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene.

Molecular Properties

Compound Name3-[3-(trifluoromethyl)phenyl]-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene
PubChem CID22735407
Molecular FormulaC21H21F3N2S
Molecular Weight390.47 g/mol
Exact Mass390.14
IUPAC Name3-[3-(trifluoromethyl)phenyl]-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene
SMILESFC(F)(F)c1cccc(-c2cc3c4c(c2)C2CNCCC2N4CCCS3)c1
InChIInChI=1S/C21H21F3N2S/c22-21(23,24)15-4-1-3-13(9-15)14-10-16-17-12-25-6-5-18(17)26-7-2-8-27-19(11-14)20(16)26/h1,3-4,9-11,17-18,25H,2,5-8,12H2
InChIKeyGCUDUNADUNVWJL-UHFFFAOYSA-N
XLogP5.13
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.47
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(trifluoromethyl)phenyl]-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene?
The IUPAC name of 3-[3-(trifluoromethyl)phenyl]-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene (CID 22735407) is 3-[3-(trifluoromethyl)phenyl]-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene.
What is the SMILES notation for 3-[3-(trifluoromethyl)phenyl]-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene?
The canonical SMILES for 3-[3-(trifluoromethyl)phenyl]-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene is FC(F)(F)c1cccc(-c2cc3c4c(c2)C2CNCCC2N4CCCS3)c1.
What is the InChIKey of 3-[3-(trifluoromethyl)phenyl]-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene?
The InChIKey is GCUDUNADUNVWJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N2S/c22-21(23,24)15-4-1-3-13(9-15)14-10-16-17-12-25-6-5-18(17)26-7-2-8-27-19(11-14)20(16)26/h1,3-4,9-11,17-18,25H,2,5-8,12H2.
What are the key properties of 3-[3-(trifluoromethyl)phenyl]-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene?
3-[3-(trifluoromethyl)phenyl]-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene has a molecular weight of 390.47 g/mol, XLogP of 5.13, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(trifluoromethyl)phenyl]-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene is sourced from PubChem (CID 22735407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).