(11R,16S)-3-[3-(trifluoromethyl)phenyl]-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene

C21H21F3N2S — CID 21302587

IUPAC(11R,16S)-3-[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)[C@H]2CNCC[C@H]2N4CCCS3)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/t17-,18-/m1/s1
InChIKeyGCUDUNADUNVWJL-QZTJIDSGSA-N
MW390.47 g/mol
LogP5.13
Rot. Bonds1

About (11R,16S)-3-[3-(trifluoromethyl)phenyl]-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene

(11R,16S)-3-[3-(trifluoromethyl)phenyl]-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene (PubChem CID 21302587) has the molecular formula C21H21F3N2S and a molecular weight of 390.47 g/mol. Its IUPAC name is (11R,16S)-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 Name(11R,16S)-3-[3-(trifluoromethyl)phenyl]-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene
PubChem CID21302587
Molecular FormulaC21H21F3N2S
Molecular Weight390.47 g/mol
Exact Mass390.14
IUPAC Name(11R,16S)-3-[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)[C@H]2CNCC[C@H]2N4CCCS3)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/t17-,18-/m1/s1
InChIKeyGCUDUNADUNVWJL-QZTJIDSGSA-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

Analyze (11R,16S)-3-[3-(trifluoromethyl)phenyl]-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (11R,16S)-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 (11R,16S)-3-[3-(trifluoromethyl)phenyl]-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene (CID 21302587) is (11R,16S)-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 (11R,16S)-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 (11R,16S)-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)[C@H]2CNCC[C@H]2N4CCCS3)c1.
What is the InChIKey of (11R,16S)-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-QZTJIDSGSA-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/t17-,18-/m1/s1.
What are the key properties of (11R,16S)-3-[3-(trifluoromethyl)phenyl]-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene?
(11R,16S)-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 (11R,16S)-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 21302587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).