4-phenyl-3-(2-piperidin-4-ylethyl)-7-(trifluoromethyl)-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-triene

C23H27F3N4 — CID 91610139

IUPAC4-phenyl-3-(2-piperidin-4-ylethyl)-7-(trifluoromethyl)-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-triene
SMILESFC(F)(F)C1N=C2CCCC2c2c1nc(-c1ccccc1)n2CCC1CCNCC1
InChIInChI=1S/C23H27F3N4/c24-23(25,26)21-19-20(17-7-4-8-18(17)28-21)30(14-11-15-9-12-27-13-10-15)22(29-19)16-5-2-1-3-6-16/h1-3,5-6,15,17,21,27H,4,7-14H2
InChIKeyGICOKGXGUHDXTB-UHFFFAOYSA-N
MW416.49 g/mol
LogP5.27
Rot. Bonds4

About 4-phenyl-3-(2-piperidin-4-ylethyl)-7-(trifluoromethyl)-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-triene

4-phenyl-3-(2-piperidin-4-ylethyl)-7-(trifluoromethyl)-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-triene (PubChem CID 91610139) has the molecular formula C23H27F3N4 and a molecular weight of 416.49 g/mol. Its IUPAC name is 4-phenyl-3-(2-piperidin-4-ylethyl)-7-(trifluoromethyl)-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-triene.

Molecular Properties

Compound Name4-phenyl-3-(2-piperidin-4-ylethyl)-7-(trifluoromethyl)-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-triene
PubChem CID91610139
Molecular FormulaC23H27F3N4
Molecular Weight416.49 g/mol
Exact Mass416.22
IUPAC Name4-phenyl-3-(2-piperidin-4-ylethyl)-7-(trifluoromethyl)-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-triene
SMILESFC(F)(F)C1N=C2CCCC2c2c1nc(-c1ccccc1)n2CCC1CCNCC1
InChIInChI=1S/C23H27F3N4/c24-23(25,26)21-19-20(17-7-4-8-18(17)28-21)30(14-11-15-9-12-27-13-10-15)22(29-19)16-5-2-1-3-6-16/h1-3,5-6,15,17,21,27H,4,7-14H2
InChIKeyGICOKGXGUHDXTB-UHFFFAOYSA-N
XLogP5.27
TPSA42.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.49
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-phenyl-3-(2-piperidin-4-ylethyl)-7-(trifluoromethyl)-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-triene?
The IUPAC name of 4-phenyl-3-(2-piperidin-4-ylethyl)-7-(trifluoromethyl)-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-triene (CID 91610139) is 4-phenyl-3-(2-piperidin-4-ylethyl)-7-(trifluoromethyl)-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-triene.
What is the SMILES notation for 4-phenyl-3-(2-piperidin-4-ylethyl)-7-(trifluoromethyl)-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-triene?
The canonical SMILES for 4-phenyl-3-(2-piperidin-4-ylethyl)-7-(trifluoromethyl)-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-triene is FC(F)(F)C1N=C2CCCC2c2c1nc(-c1ccccc1)n2CCC1CCNCC1.
What is the InChIKey of 4-phenyl-3-(2-piperidin-4-ylethyl)-7-(trifluoromethyl)-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-triene?
The InChIKey is GICOKGXGUHDXTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3N4/c24-23(25,26)21-19-20(17-7-4-8-18(17)28-21)30(14-11-15-9-12-27-13-10-15)22(29-19)16-5-2-1-3-6-16/h1-3,5-6,15,17,21,27H,4,7-14H2.
What are the key properties of 4-phenyl-3-(2-piperidin-4-ylethyl)-7-(trifluoromethyl)-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-triene?
4-phenyl-3-(2-piperidin-4-ylethyl)-7-(trifluoromethyl)-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-triene has a molecular weight of 416.49 g/mol, XLogP of 5.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-3-(2-piperidin-4-ylethyl)-7-(trifluoromethyl)-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-triene is sourced from PubChem (CID 91610139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).