5-[3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5,8-tetraene

C16H19F3N4 — CID 123876584

IUPAC5-[3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5,8-tetraene
SMILESFC(F)(F)C1CCCN(c2ccc3c(n2)N=C2CCCN3C2)C1
InChIInChI=1S/C16H19F3N4/c17-16(18,19)11-3-1-8-23(9-11)14-6-5-13-15(21-14)20-12-4-2-7-22(13)10-12/h5-6,11H,1-4,7-10H2
InChIKeyYWEWNDHLFVYQMG-UHFFFAOYSA-N
MW324.35 g/mol
LogP3.55
Rot. Bonds1

About 5-[3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5,8-tetraene

5-[3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5,8-tetraene (PubChem CID 123876584) has the molecular formula C16H19F3N4 and a molecular weight of 324.35 g/mol. Its IUPAC name is 5-[3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5,8-tetraene.

Molecular Properties

Compound Name5-[3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5,8-tetraene
PubChem CID123876584
Molecular FormulaC16H19F3N4
Molecular Weight324.35 g/mol
Exact Mass324.16
IUPAC Name5-[3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5,8-tetraene
SMILESFC(F)(F)C1CCCN(c2ccc3c(n2)N=C2CCCN3C2)C1
InChIInChI=1S/C16H19F3N4/c17-16(18,19)11-3-1-8-23(9-11)14-6-5-13-15(21-14)20-12-4-2-7-22(13)10-12/h5-6,11H,1-4,7-10H2
InChIKeyYWEWNDHLFVYQMG-UHFFFAOYSA-N
XLogP3.55
TPSA31.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.35
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5,8-tetraene?
The IUPAC name of 5-[3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5,8-tetraene (CID 123876584) is 5-[3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5,8-tetraene.
What is the SMILES notation for 5-[3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5,8-tetraene?
The canonical SMILES for 5-[3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5,8-tetraene is FC(F)(F)C1CCCN(c2ccc3c(n2)N=C2CCCN3C2)C1.
What is the InChIKey of 5-[3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5,8-tetraene?
The InChIKey is YWEWNDHLFVYQMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N4/c17-16(18,19)11-3-1-8-23(9-11)14-6-5-13-15(21-14)20-12-4-2-7-22(13)10-12/h5-6,11H,1-4,7-10H2.
What are the key properties of 5-[3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5,8-tetraene?
5-[3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5,8-tetraene has a molecular weight of 324.35 g/mol, XLogP of 3.55, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5,8-tetraene is sourced from PubChem (CID 123876584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).