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

C18H17F2N5O — CID 58365006

IUPAC3-[1-(2,2-difluoroethyl)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]c3ncccc3c2c1OC1CCN(CC(F)F)CC1
InChIInChI=1S/C18H17F2N5O/c19-15(20)10-25-6-3-11(4-7-25)26-17-13(8-21)23-9-14-16(17)12-2-1-5-22-18(12)24-14/h1-2,5,9,11,15H,3-4,6-7,10H2,(H,22,24)
InChIKeyRBVVHUCGPVGESG-UHFFFAOYSA-N
MW357.36 g/mol
LogP3.09
Rot. Bonds4

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

3-[1-(2,2-difluoroethyl)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 58365006) has the molecular formula C18H17F2N5O and a molecular weight of 357.36 g/mol. Its IUPAC name is 3-[1-(2,2-difluoroethyl)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 Name3-[1-(2,2-difluoroethyl)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 CID58365006
Molecular FormulaC18H17F2N5O
Molecular Weight357.36 g/mol
Exact Mass357.14
IUPAC Name3-[1-(2,2-difluoroethyl)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]c3ncccc3c2c1OC1CCN(CC(F)F)CC1
InChIInChI=1S/C18H17F2N5O/c19-15(20)10-25-6-3-11(4-7-25)26-17-13(8-21)23-9-14-16(17)12-2-1-5-22-18(12)24-14/h1-2,5,9,11,15H,3-4,6-7,10H2,(H,22,24)
InChIKeyRBVVHUCGPVGESG-UHFFFAOYSA-N
XLogP3.09
TPSA77.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.36
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[1-(2,2-difluoroethyl)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 3-[1-(2,2-difluoroethyl)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 3-[1-(2,2-difluoroethyl)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 58365006) is 3-[1-(2,2-difluoroethyl)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 3-[1-(2,2-difluoroethyl)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 3-[1-(2,2-difluoroethyl)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]c3ncccc3c2c1OC1CCN(CC(F)F)CC1.
What is the InChIKey of 3-[1-(2,2-difluoroethyl)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 RBVVHUCGPVGESG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F2N5O/c19-15(20)10-25-6-3-11(4-7-25)26-17-13(8-21)23-9-14-16(17)12-2-1-5-22-18(12)24-14/h1-2,5,9,11,15H,3-4,6-7,10H2,(H,22,24).
What are the key properties of 3-[1-(2,2-difluoroethyl)piperidin-4-yl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile?
3-[1-(2,2-difluoroethyl)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 357.36 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,2-difluoroethyl)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 58365006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).