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

C21H21F3N2S — CID 22735390

IUPAC3-[2-(trifluoromethyl)phenyl]-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene
SMILESFC(F)(F)c1ccccc1-c1cc2c3c(c1)C1CNCCC1N3CCCS2
InChIInChI=1S/C21H21F3N2S/c22-21(23,24)17-5-2-1-4-14(17)13-10-15-16-12-25-7-6-18(16)26-8-3-9-27-19(11-13)20(15)26/h1-2,4-5,10-11,16,18,25H,3,6-9,12H2
InChIKeySPLUJHBIEAJKIQ-UHFFFAOYSA-N
MW390.47 g/mol
LogP5.13
Rot. Bonds1

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

3-[2-(trifluoromethyl)phenyl]-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene (PubChem CID 22735390) has the molecular formula C21H21F3N2S and a molecular weight of 390.47 g/mol. Its IUPAC name is 3-[2-(trifluoromethyl)phenyl]-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene.

Molecular Properties

Compound Name3-[2-(trifluoromethyl)phenyl]-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene
PubChem CID22735390
Molecular FormulaC21H21F3N2S
Molecular Weight390.47 g/mol
Exact Mass390.14
IUPAC Name3-[2-(trifluoromethyl)phenyl]-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene
SMILESFC(F)(F)c1ccccc1-c1cc2c3c(c1)C1CNCCC1N3CCCS2
InChIInChI=1S/C21H21F3N2S/c22-21(23,24)17-5-2-1-4-14(17)13-10-15-16-12-25-7-6-18(16)26-8-3-9-27-19(11-13)20(15)26/h1-2,4-5,10-11,16,18,25H,3,6-9,12H2
InChIKeySPLUJHBIEAJKIQ-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-[2-(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-[2-(trifluoromethyl)phenyl]-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene (CID 22735390) is 3-[2-(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-[2-(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-[2-(trifluoromethyl)phenyl]-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene is FC(F)(F)c1ccccc1-c1cc2c3c(c1)C1CNCCC1N3CCCS2.
What is the InChIKey of 3-[2-(trifluoromethyl)phenyl]-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene?
The InChIKey is SPLUJHBIEAJKIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N2S/c22-21(23,24)17-5-2-1-4-14(17)13-10-15-16-12-25-7-6-18(16)26-8-3-9-27-19(11-13)20(15)26/h1-2,4-5,10-11,16,18,25H,3,6-9,12H2.
What are the key properties of 3-[2-(trifluoromethyl)phenyl]-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene?
3-[2-(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-[2-(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 22735390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).