[11-(cyanomethyl)-13-cyclohexyl-10-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-5-yl] thiohypofluorite;N-methyl-1-(trifluoromethyl)cyclopropan-1-amine

C22H26F4N6OS — CID 144680936

IUPAC[11-(cyanomethyl)-13-cyclohexyl-10-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-5-yl] thiohypofluorite;N-methyl-1-(trifluoromethyl)cyclopropan-1-amine
SMILESCNC1(C(F)(F)F)CC1.N#CCN1CN(C2CCCCC2)c2c(cnc3c2ccn3SF)C1=O
InChIInChI=1S/C17H18FN5OS.C5H8F3N/c18-25-23-8-6-13-15-14(10-20-16(13)23)17(24)21(9-7-19)11-22(15)12-4-2-1-3-5-12;1-9-4(2-3-4)5(6,7)8/h6,8,10,12H,1-5,9,11H2;9H,2-3H2,1H3
InChIKeyILQBMZZCSQSJDY-UHFFFAOYSA-N
MW498.55 g/mol
LogP4.79
Rot. Bonds4

About [11-(cyanomethyl)-13-cyclohexyl-10-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-5-yl] thiohypofluorite;N-methyl-1-(trifluoromethyl)cyclopropan-1-amine

[11-(cyanomethyl)-13-cyclohexyl-10-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-5-yl] thiohypofluorite;N-methyl-1-(trifluoromethyl)cyclopropan-1-amine (PubChem CID 144680936) has the molecular formula C22H26F4N6OS and a molecular weight of 498.55 g/mol. Its IUPAC name is [11-(cyanomethyl)-13-cyclohexyl-10-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-5-yl] thiohypofluorite;N-methyl-1-(trifluoromethyl)cyclopropan-1-amine.

Molecular Properties

Compound Name[11-(cyanomethyl)-13-cyclohexyl-10-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-5-yl] thiohypofluorite;N-methyl-1-(trifluoromethyl)cyclopropan-1-amine
PubChem CID144680936
Molecular FormulaC22H26F4N6OS
Molecular Weight498.55 g/mol
Exact Mass498.18
IUPAC Name[11-(cyanomethyl)-13-cyclohexyl-10-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-5-yl] thiohypofluorite;N-methyl-1-(trifluoromethyl)cyclopropan-1-amine
SMILESCNC1(C(F)(F)F)CC1.N#CCN1CN(C2CCCCC2)c2c(cnc3c2ccn3SF)C1=O
InChIInChI=1S/C17H18FN5OS.C5H8F3N/c18-25-23-8-6-13-15-14(10-20-16(13)23)17(24)21(9-7-19)11-22(15)12-4-2-1-3-5-12;1-9-4(2-3-4)5(6,7)8/h6,8,10,12H,1-5,9,11H2;9H,2-3H2,1H3
InChIKeyILQBMZZCSQSJDY-UHFFFAOYSA-N
XLogP4.79
TPSA77.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.55
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

Analyze [11-(cyanomethyl)-13-cyclohexyl-10-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-5-yl] thiohypofluorite;N-methyl-1-(trifluoromethyl)cyclopropan-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of [11-(cyanomethyl)-13-cyclohexyl-10-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-5-yl] thiohypofluorite;N-methyl-1-(trifluoromethyl)cyclopropan-1-amine?
The IUPAC name of [11-(cyanomethyl)-13-cyclohexyl-10-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-5-yl] thiohypofluorite;N-methyl-1-(trifluoromethyl)cyclopropan-1-amine (CID 144680936) is [11-(cyanomethyl)-13-cyclohexyl-10-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-5-yl] thiohypofluorite;N-methyl-1-(trifluoromethyl)cyclopropan-1-amine.
What is the SMILES notation for [11-(cyanomethyl)-13-cyclohexyl-10-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-5-yl] thiohypofluorite;N-methyl-1-(trifluoromethyl)cyclopropan-1-amine?
The canonical SMILES for [11-(cyanomethyl)-13-cyclohexyl-10-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-5-yl] thiohypofluorite;N-methyl-1-(trifluoromethyl)cyclopropan-1-amine is CNC1(C(F)(F)F)CC1.N#CCN1CN(C2CCCCC2)c2c(cnc3c2ccn3SF)C1=O.
What is the InChIKey of [11-(cyanomethyl)-13-cyclohexyl-10-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-5-yl] thiohypofluorite;N-methyl-1-(trifluoromethyl)cyclopropan-1-amine?
The InChIKey is ILQBMZZCSQSJDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN5OS.C5H8F3N/c18-25-23-8-6-13-15-14(10-20-16(13)23)17(24)21(9-7-19)11-22(15)12-4-2-1-3-5-12;1-9-4(2-3-4)5(6,7)8/h6,8,10,12H,1-5,9,11H2;9H,2-3H2,1H3.
What are the key properties of [11-(cyanomethyl)-13-cyclohexyl-10-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-5-yl] thiohypofluorite;N-methyl-1-(trifluoromethyl)cyclopropan-1-amine?
[11-(cyanomethyl)-13-cyclohexyl-10-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-5-yl] thiohypofluorite;N-methyl-1-(trifluoromethyl)cyclopropan-1-amine has a molecular weight of 498.55 g/mol, XLogP of 4.79, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [11-(cyanomethyl)-13-cyclohexyl-10-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-5-yl] thiohypofluorite;N-methyl-1-(trifluoromethyl)cyclopropan-1-amine is sourced from PubChem (CID 144680936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).