8-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-5-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene

C20H17F3N4S — CID 10573164

IUPAC8-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-5-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
SMILESFC(F)(F)c1cccc(N2CCN(c3nc4sccc4n4cccc34)CC2)c1
InChIInChI=1S/C20H17F3N4S/c21-20(22,23)14-3-1-4-15(13-14)25-8-10-26(11-9-25)18-16-5-2-7-27(16)17-6-12-28-19(17)24-18/h1-7,12-13H,8-11H2
InChIKeyHGYNWZFKHCMJGM-UHFFFAOYSA-N
MW402.45 g/mol
LogP4.89
Rot. Bonds2

About 8-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-5-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene

8-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-5-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene (PubChem CID 10573164) has the molecular formula C20H17F3N4S and a molecular weight of 402.45 g/mol. Its IUPAC name is 8-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-5-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene.

Molecular Properties

Compound Name8-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-5-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
PubChem CID10573164
Molecular FormulaC20H17F3N4S
Molecular Weight402.45 g/mol
Exact Mass402.11
IUPAC Name8-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-5-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
SMILESFC(F)(F)c1cccc(N2CCN(c3nc4sccc4n4cccc34)CC2)c1
InChIInChI=1S/C20H17F3N4S/c21-20(22,23)14-3-1-4-15(13-14)25-8-10-26(11-9-25)18-16-5-2-7-27(16)17-6-12-28-19(17)24-18/h1-7,12-13H,8-11H2
InChIKeyHGYNWZFKHCMJGM-UHFFFAOYSA-N
XLogP4.89
TPSA23.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 8-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-5-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene with MolForge

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Related Compounds

8-(trifluoromethyl)-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrrolo[1,2-a]quinoxaline
CID 155406860
1,1,1,3,3,3-hexafluoro-2-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3-thiazol-5-yl]propan-2-ol
CID 52941425
1-pyridin-2-yl-4-[3-(trifluoromethyl)phenyl]piperazine
CID 110452554
6-[3-(trifluoromethyl)phenyl]-1-oxa-6-azaspiro[2.5]octane
CID 118904692
1-[3-(trifluoromethyl)phenyl]piperidine;hydrobromide
CID 171925021
2-thiophen-2-yl-4-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1,3-thiazole
CID 46807557
2-methyl-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrazine
CID 171334508
1-(4-bromophenyl)-4-[3-(trifluoromethyl)phenyl]piperazine
CID 169336754
(4-methylthieno[3,2-b]pyrrol-5-yl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 3244734
3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrazine-2-carbonitrile
CID 163351981
(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 126470239
4-[4-[3-(1,1-difluoroethyl)phenyl]piperazin-1-yl]thieno[2,3-b]pyridine
CID 159832706

Frequently Asked Questions

What is the IUPAC name of 8-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-5-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
The IUPAC name of 8-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-5-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene (CID 10573164) is 8-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-5-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene.
What is the SMILES notation for 8-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-5-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
The canonical SMILES for 8-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-5-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene is FC(F)(F)c1cccc(N2CCN(c3nc4sccc4n4cccc34)CC2)c1.
What is the InChIKey of 8-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-5-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
The InChIKey is HGYNWZFKHCMJGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N4S/c21-20(22,23)14-3-1-4-15(13-14)25-8-10-26(11-9-25)18-16-5-2-7-27(16)17-6-12-28-19(17)24-18/h1-7,12-13H,8-11H2.
What are the key properties of 8-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-5-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
8-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-5-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene has a molecular weight of 402.45 g/mol, XLogP of 4.89, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-5-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene is sourced from PubChem (CID 10573164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).