5-methyl-2-[3-[2-[3-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-6-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene

C25H25F3N4S — CID 69489905

IUPAC5-methyl-2-[3-[2-[3-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-6-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene
SMILESCc1cc2c(s1)NC=c1cccnc1=C2N1CCNC(CCc2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C25H25F3N4S/c1-16-12-21-23(22-18(5-3-9-30-22)14-31-24(21)33-16)32-11-10-29-20(15-32)8-7-17-4-2-6-19(13-17)25(26,27)28/h2-6,9,12-14,20,29,31H,7-8,10-11,15H2,1H3
InChIKeyJWNTWYRDFVSAOT-UHFFFAOYSA-N
MW470.56 g/mol
LogP3.70
Rot. Bonds4

About 5-methyl-2-[3-[2-[3-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-6-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene

5-methyl-2-[3-[2-[3-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-6-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene (PubChem CID 69489905) has the molecular formula C25H25F3N4S and a molecular weight of 470.56 g/mol. Its IUPAC name is 5-methyl-2-[3-[2-[3-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-6-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene.

Molecular Properties

Compound Name5-methyl-2-[3-[2-[3-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-6-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene
PubChem CID69489905
Molecular FormulaC25H25F3N4S
Molecular Weight470.56 g/mol
Exact Mass470.18
IUPAC Name5-methyl-2-[3-[2-[3-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-6-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene
SMILESCc1cc2c(s1)NC=c1cccnc1=C2N1CCNC(CCc2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C25H25F3N4S/c1-16-12-21-23(22-18(5-3-9-30-22)14-31-24(21)33-16)32-11-10-29-20(15-32)8-7-17-4-2-6-19(13-17)25(26,27)28/h2-6,9,12-14,20,29,31H,7-8,10-11,15H2,1H3
InChIKeyJWNTWYRDFVSAOT-UHFFFAOYSA-N
XLogP3.70
TPSA40.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.56
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[3-[2-[3-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-6-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene?
The IUPAC name of 5-methyl-2-[3-[2-[3-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-6-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene (CID 69489905) is 5-methyl-2-[3-[2-[3-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-6-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene.
What is the SMILES notation for 5-methyl-2-[3-[2-[3-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-6-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene?
The canonical SMILES for 5-methyl-2-[3-[2-[3-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-6-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene is Cc1cc2c(s1)NC=c1cccnc1=C2N1CCNC(CCc2cccc(C(F)(F)F)c2)C1.
What is the InChIKey of 5-methyl-2-[3-[2-[3-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-6-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene?
The InChIKey is JWNTWYRDFVSAOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N4S/c1-16-12-21-23(22-18(5-3-9-30-22)14-31-24(21)33-16)32-11-10-29-20(15-32)8-7-17-4-2-6-19(13-17)25(26,27)28/h2-6,9,12-14,20,29,31H,7-8,10-11,15H2,1H3.
What are the key properties of 5-methyl-2-[3-[2-[3-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-6-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene?
5-methyl-2-[3-[2-[3-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-6-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene has a molecular weight of 470.56 g/mol, XLogP of 3.70, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[3-[2-[3-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-6-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene is sourced from PubChem (CID 69489905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).