12-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene

C21H21F3N4S — CID 9339282

IUPAC12-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene
SMILESFC(F)(F)c1cccc(CN2CCN(c3ncnc4sc5c(c34)CCC5)CC2)c1
InChIInChI=1S/C21H21F3N4S/c22-21(23,24)15-4-1-3-14(11-15)12-27-7-9-28(10-8-27)19-18-16-5-2-6-17(16)29-20(18)26-13-25-19/h1,3-4,11,13H,2,5-10,12H2
InChIKeyBBLIMOBJCIHGMR-UHFFFAOYSA-N
MW418.49 g/mol
LogP4.52
Rot. Bonds3

About 12-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene

12-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene (PubChem CID 9339282) has the molecular formula C21H21F3N4S and a molecular weight of 418.49 g/mol. Its IUPAC name is 12-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene.

Molecular Properties

Compound Name12-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene
PubChem CID9339282
Molecular FormulaC21H21F3N4S
Molecular Weight418.49 g/mol
Exact Mass418.14
IUPAC Name12-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene
SMILESFC(F)(F)c1cccc(CN2CCN(c3ncnc4sc5c(c34)CCC5)CC2)c1
InChIInChI=1S/C21H21F3N4S/c22-21(23,24)15-4-1-3-14(11-15)12-27-7-9-28(10-8-27)19-18-16-5-2-6-17(16)29-20(18)26-13-25-19/h1,3-4,11,13H,2,5-10,12H2
InChIKeyBBLIMOBJCIHGMR-UHFFFAOYSA-N
XLogP4.52
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 12-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene?
The IUPAC name of 12-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene (CID 9339282) is 12-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene.
What is the SMILES notation for 12-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene?
The canonical SMILES for 12-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene is FC(F)(F)c1cccc(CN2CCN(c3ncnc4sc5c(c34)CCC5)CC2)c1.
What is the InChIKey of 12-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene?
The InChIKey is BBLIMOBJCIHGMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4S/c22-21(23,24)15-4-1-3-14(11-15)12-27-7-9-28(10-8-27)19-18-16-5-2-6-17(16)29-20(18)26-13-25-19/h1,3-4,11,13H,2,5-10,12H2.
What are the key properties of 12-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene?
12-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene has a molecular weight of 418.49 g/mol, XLogP of 4.52, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene is sourced from PubChem (CID 9339282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).