12-pyridin-4-yl-3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile

C23H19F3N6O — CID 58266388

IUPAC12-pyridin-4-yl-3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile
SMILESN#Cc1ncc2[nH]c3ncc(-c4ccncc4)cc3c2c1OC1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C23H19F3N6O/c24-23(25,26)13-32-7-3-16(4-8-32)33-21-18(10-27)29-12-19-20(21)17-9-15(11-30-22(17)31-19)14-1-5-28-6-2-14/h1-2,5-6,9,11-12,16H,3-4,7-8,13H2,(H,30,31)
InChIKeyBOXOUTKQHFXHGO-UHFFFAOYSA-N
MW452.44 g/mol
LogP4.45
Rot. Bonds4

About 12-pyridin-4-yl-3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile

12-pyridin-4-yl-3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile (PubChem CID 58266388) has the molecular formula C23H19F3N6O and a molecular weight of 452.44 g/mol. Its IUPAC name is 12-pyridin-4-yl-3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile.

Molecular Properties

Compound Name12-pyridin-4-yl-3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile
PubChem CID58266388
Molecular FormulaC23H19F3N6O
Molecular Weight452.44 g/mol
Exact Mass452.16
IUPAC Name12-pyridin-4-yl-3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile
SMILESN#Cc1ncc2[nH]c3ncc(-c4ccncc4)cc3c2c1OC1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C23H19F3N6O/c24-23(25,26)13-32-7-3-16(4-8-32)33-21-18(10-27)29-12-19-20(21)17-9-15(11-30-22(17)31-19)14-1-5-28-6-2-14/h1-2,5-6,9,11-12,16H,3-4,7-8,13H2,(H,30,31)
InChIKeyBOXOUTKQHFXHGO-UHFFFAOYSA-N
XLogP4.45
TPSA90.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.44
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 12-pyridin-4-yl-3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-pyridin-4-yl-3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile?
The IUPAC name of 12-pyridin-4-yl-3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile (CID 58266388) is 12-pyridin-4-yl-3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile.
What is the SMILES notation for 12-pyridin-4-yl-3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile?
The canonical SMILES for 12-pyridin-4-yl-3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile is N#Cc1ncc2[nH]c3ncc(-c4ccncc4)cc3c2c1OC1CCN(CC(F)(F)F)CC1.
What is the InChIKey of 12-pyridin-4-yl-3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile?
The InChIKey is BOXOUTKQHFXHGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N6O/c24-23(25,26)13-32-7-3-16(4-8-32)33-21-18(10-27)29-12-19-20(21)17-9-15(11-30-22(17)31-19)14-1-5-28-6-2-14/h1-2,5-6,9,11-12,16H,3-4,7-8,13H2,(H,30,31).
What are the key properties of 12-pyridin-4-yl-3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile?
12-pyridin-4-yl-3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile has a molecular weight of 452.44 g/mol, XLogP of 4.45, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-pyridin-4-yl-3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile is sourced from PubChem (CID 58266388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).