5-methyl-2-[4-methyl-3-[2-[2-(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

C26H27F3N4S — CID 69489268

IUPAC5-methyl-2-[4-methyl-3-[2-[2-(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=C2N1CCN(C)C(CCc2ccccc2C(F)(F)F)C1
InChIInChI=1S/C26H27F3N4S/c1-17-14-21-24(23-19(7-5-11-30-23)15-31-25(21)34-17)33-13-12-32(2)20(16-33)10-9-18-6-3-4-8-22(18)26(27,28)29/h3-8,11,14-15,20,31H,9-10,12-13,16H2,1-2H3
InChIKeyRIXWWPJWKRRCNI-UHFFFAOYSA-N
MW484.59 g/mol
LogP4.04
Rot. Bonds4

About 5-methyl-2-[4-methyl-3-[2-[2-(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-[4-methyl-3-[2-[2-(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 69489268) has the molecular formula C26H27F3N4S and a molecular weight of 484.59 g/mol. Its IUPAC name is 5-methyl-2-[4-methyl-3-[2-[2-(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-[4-methyl-3-[2-[2-(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 CID69489268
Molecular FormulaC26H27F3N4S
Molecular Weight484.59 g/mol
Exact Mass484.19
IUPAC Name5-methyl-2-[4-methyl-3-[2-[2-(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=C2N1CCN(C)C(CCc2ccccc2C(F)(F)F)C1
InChIInChI=1S/C26H27F3N4S/c1-17-14-21-24(23-19(7-5-11-30-23)15-31-25(21)34-17)33-13-12-32(2)20(16-33)10-9-18-6-3-4-8-22(18)26(27,28)29/h3-8,11,14-15,20,31H,9-10,12-13,16H2,1-2H3
InChIKeyRIXWWPJWKRRCNI-UHFFFAOYSA-N
XLogP4.04
TPSA31.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.59
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[4-methyl-3-[2-[2-(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-[4-methyl-3-[2-[2-(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 69489268) is 5-methyl-2-[4-methyl-3-[2-[2-(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-[4-methyl-3-[2-[2-(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-[4-methyl-3-[2-[2-(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=C2N1CCN(C)C(CCc2ccccc2C(F)(F)F)C1.
What is the InChIKey of 5-methyl-2-[4-methyl-3-[2-[2-(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 RIXWWPJWKRRCNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N4S/c1-17-14-21-24(23-19(7-5-11-30-23)15-31-25(21)34-17)33-13-12-32(2)20(16-33)10-9-18-6-3-4-8-22(18)26(27,28)29/h3-8,11,14-15,20,31H,9-10,12-13,16H2,1-2H3.
What are the key properties of 5-methyl-2-[4-methyl-3-[2-[2-(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-[4-methyl-3-[2-[2-(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 484.59 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[4-methyl-3-[2-[2-(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 69489268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).