2-[4-cyclobutyl-11-methyl-14-(trifluoromethyl)-8-oxa-2,4,5,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3(7),5,13(17),14-pentaen-6-yl]-2-methylpropanenitrile

C20H24F3N7O — CID 170395346

IUPAC2-[4-cyclobutyl-11-methyl-14-(trifluoromethyl)-8-oxa-2,4,5,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3(7),5,13(17),14-pentaen-6-yl]-2-methylpropanenitrile
SMILESCC1CCOc2c(C(C)(C)C#N)nn(C3CCC3)c2Nc2ncc(C(F)(F)F)c(n2)N1
InChIInChI=1S/C20H24F3N7O/c1-11-7-8-31-14-15(19(2,3)10-24)29-30(12-5-4-6-12)17(14)28-18-25-9-13(20(21,22)23)16(26-11)27-18/h9,11-12H,4-8H2,1-3H3,(H2,25,26,27,28)
InChIKeyJIJHNSUZGHRQNW-UHFFFAOYSA-N
MW435.45 g/mol
LogP4.54
Rot. Bonds2

About 2-[4-cyclobutyl-11-methyl-14-(trifluoromethyl)-8-oxa-2,4,5,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3(7),5,13(17),14-pentaen-6-yl]-2-methylpropanenitrile

2-[4-cyclobutyl-11-methyl-14-(trifluoromethyl)-8-oxa-2,4,5,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3(7),5,13(17),14-pentaen-6-yl]-2-methylpropanenitrile (PubChem CID 170395346) has the molecular formula C20H24F3N7O and a molecular weight of 435.45 g/mol. Its IUPAC name is 2-[4-cyclobutyl-11-methyl-14-(trifluoromethyl)-8-oxa-2,4,5,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3(7),5,13(17),14-pentaen-6-yl]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[4-cyclobutyl-11-methyl-14-(trifluoromethyl)-8-oxa-2,4,5,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3(7),5,13(17),14-pentaen-6-yl]-2-methylpropanenitrile
PubChem CID170395346
Molecular FormulaC20H24F3N7O
Molecular Weight435.45 g/mol
Exact Mass435.20
IUPAC Name2-[4-cyclobutyl-11-methyl-14-(trifluoromethyl)-8-oxa-2,4,5,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3(7),5,13(17),14-pentaen-6-yl]-2-methylpropanenitrile
SMILESCC1CCOc2c(C(C)(C)C#N)nn(C3CCC3)c2Nc2ncc(C(F)(F)F)c(n2)N1
InChIInChI=1S/C20H24F3N7O/c1-11-7-8-31-14-15(19(2,3)10-24)29-30(12-5-4-6-12)17(14)28-18-25-9-13(20(21,22)23)16(26-11)27-18/h9,11-12H,4-8H2,1-3H3,(H2,25,26,27,28)
InChIKeyJIJHNSUZGHRQNW-UHFFFAOYSA-N
XLogP4.54
TPSA100.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.45
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-cyclobutyl-11-methyl-14-(trifluoromethyl)-8-oxa-2,4,5,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3(7),5,13(17),14-pentaen-6-yl]-2-methylpropanenitrile?
The IUPAC name of 2-[4-cyclobutyl-11-methyl-14-(trifluoromethyl)-8-oxa-2,4,5,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3(7),5,13(17),14-pentaen-6-yl]-2-methylpropanenitrile (CID 170395346) is 2-[4-cyclobutyl-11-methyl-14-(trifluoromethyl)-8-oxa-2,4,5,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3(7),5,13(17),14-pentaen-6-yl]-2-methylpropanenitrile.
What is the SMILES notation for 2-[4-cyclobutyl-11-methyl-14-(trifluoromethyl)-8-oxa-2,4,5,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3(7),5,13(17),14-pentaen-6-yl]-2-methylpropanenitrile?
The canonical SMILES for 2-[4-cyclobutyl-11-methyl-14-(trifluoromethyl)-8-oxa-2,4,5,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3(7),5,13(17),14-pentaen-6-yl]-2-methylpropanenitrile is CC1CCOc2c(C(C)(C)C#N)nn(C3CCC3)c2Nc2ncc(C(F)(F)F)c(n2)N1.
What is the InChIKey of 2-[4-cyclobutyl-11-methyl-14-(trifluoromethyl)-8-oxa-2,4,5,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3(7),5,13(17),14-pentaen-6-yl]-2-methylpropanenitrile?
The InChIKey is JIJHNSUZGHRQNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F3N7O/c1-11-7-8-31-14-15(19(2,3)10-24)29-30(12-5-4-6-12)17(14)28-18-25-9-13(20(21,22)23)16(26-11)27-18/h9,11-12H,4-8H2,1-3H3,(H2,25,26,27,28).
What are the key properties of 2-[4-cyclobutyl-11-methyl-14-(trifluoromethyl)-8-oxa-2,4,5,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3(7),5,13(17),14-pentaen-6-yl]-2-methylpropanenitrile?
2-[4-cyclobutyl-11-methyl-14-(trifluoromethyl)-8-oxa-2,4,5,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3(7),5,13(17),14-pentaen-6-yl]-2-methylpropanenitrile has a molecular weight of 435.45 g/mol, XLogP of 4.54, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-cyclobutyl-11-methyl-14-(trifluoromethyl)-8-oxa-2,4,5,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3(7),5,13(17),14-pentaen-6-yl]-2-methylpropanenitrile is sourced from PubChem (CID 170395346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).