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

C26H24F3N5O3 — CID 58266720

IUPAC3-(1-ethylpiperidin-4-yl)oxy-12-[4-(hydroxymethyl)-3-(trifluoromethoxy)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile
SMILESCCN1CCC(Oc2c(C#N)ncc3[nH]c4ncc(-c5ccc(CO)c(OC(F)(F)F)c5)cc4c23)CC1
InChIInChI=1S/C26H24F3N5O3/c1-2-34-7-5-18(6-8-34)36-24-20(11-30)31-13-21-23(24)19-9-17(12-32-25(19)33-21)15-3-4-16(14-35)22(10-15)37-26(27,28)29/h3-4,9-10,12-13,18,35H,2,5-8,14H2,1H3,(H,32,33)
InChIKeyNDRCXXCZLQAJSN-UHFFFAOYSA-N
MW511.50 g/mol
LogP4.90
Rot. Bonds6

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

3-(1-ethylpiperidin-4-yl)oxy-12-[4-(hydroxymethyl)-3-(trifluoromethoxy)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile (PubChem CID 58266720) has the molecular formula C26H24F3N5O3 and a molecular weight of 511.50 g/mol. Its IUPAC name is 3-(1-ethylpiperidin-4-yl)oxy-12-[4-(hydroxymethyl)-3-(trifluoromethoxy)phenyl]-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-ethylpiperidin-4-yl)oxy-12-[4-(hydroxymethyl)-3-(trifluoromethoxy)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile
PubChem CID58266720
Molecular FormulaC26H24F3N5O3
Molecular Weight511.50 g/mol
Exact Mass511.18
IUPAC Name3-(1-ethylpiperidin-4-yl)oxy-12-[4-(hydroxymethyl)-3-(trifluoromethoxy)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile
SMILESCCN1CCC(Oc2c(C#N)ncc3[nH]c4ncc(-c5ccc(CO)c(OC(F)(F)F)c5)cc4c23)CC1
InChIInChI=1S/C26H24F3N5O3/c1-2-34-7-5-18(6-8-34)36-24-20(11-30)31-13-21-23(24)19-9-17(12-32-25(19)33-21)15-3-4-16(14-35)22(10-15)37-26(27,28)29/h3-4,9-10,12-13,18,35H,2,5-8,14H2,1H3,(H,32,33)
InChIKeyNDRCXXCZLQAJSN-UHFFFAOYSA-N
XLogP4.90
TPSA107.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.50
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-(1-ethylpiperidin-4-yl)oxy-12-[4-(hydroxymethyl)-3-(trifluoromethoxy)phenyl]-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-ethylpiperidin-4-yl)oxy-12-[4-(hydroxymethyl)-3-(trifluoromethoxy)phenyl]-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-ethylpiperidin-4-yl)oxy-12-[4-(hydroxymethyl)-3-(trifluoromethoxy)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile (CID 58266720) is 3-(1-ethylpiperidin-4-yl)oxy-12-[4-(hydroxymethyl)-3-(trifluoromethoxy)phenyl]-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-ethylpiperidin-4-yl)oxy-12-[4-(hydroxymethyl)-3-(trifluoromethoxy)phenyl]-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-ethylpiperidin-4-yl)oxy-12-[4-(hydroxymethyl)-3-(trifluoromethoxy)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile is CCN1CCC(Oc2c(C#N)ncc3[nH]c4ncc(-c5ccc(CO)c(OC(F)(F)F)c5)cc4c23)CC1.
What is the InChIKey of 3-(1-ethylpiperidin-4-yl)oxy-12-[4-(hydroxymethyl)-3-(trifluoromethoxy)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile?
The InChIKey is NDRCXXCZLQAJSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N5O3/c1-2-34-7-5-18(6-8-34)36-24-20(11-30)31-13-21-23(24)19-9-17(12-32-25(19)33-21)15-3-4-16(14-35)22(10-15)37-26(27,28)29/h3-4,9-10,12-13,18,35H,2,5-8,14H2,1H3,(H,32,33).
What are the key properties of 3-(1-ethylpiperidin-4-yl)oxy-12-[4-(hydroxymethyl)-3-(trifluoromethoxy)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile?
3-(1-ethylpiperidin-4-yl)oxy-12-[4-(hydroxymethyl)-3-(trifluoromethoxy)phenyl]-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 511.50 g/mol, XLogP of 4.90, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-ethylpiperidin-4-yl)oxy-12-[4-(hydroxymethyl)-3-(trifluoromethoxy)phenyl]-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 58266720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).