2-[10-oxo-13-[4-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-yl]acetonitrile

C22H25F3N6O — CID 78320868

IUPAC2-[10-oxo-13-[4-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-yl]acetonitrile
SMILESN#CCN1CN(C2CCC(CNC3(C(F)(F)F)CC3)CC2)c2c(cnc3[nH]ccc23)C1=O
InChIInChI=1S/C22H25F3N6O/c23-22(24,25)21(6-7-21)29-11-14-1-3-15(4-2-14)31-13-30(10-8-26)20(32)17-12-28-19-16(18(17)31)5-9-27-19/h5,9,12,14-15,29H,1-4,6-7,10-11,13H2,(H,27,28)
InChIKeyJRXMDKBOTXUDNQ-UHFFFAOYSA-N
MW446.48 g/mol
LogP3.55
Rot. Bonds5

About 2-[10-oxo-13-[4-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-yl]acetonitrile

2-[10-oxo-13-[4-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-yl]acetonitrile (PubChem CID 78320868) has the molecular formula C22H25F3N6O and a molecular weight of 446.48 g/mol. Its IUPAC name is 2-[10-oxo-13-[4-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-yl]acetonitrile.

Molecular Properties

Compound Name2-[10-oxo-13-[4-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-yl]acetonitrile
PubChem CID78320868
Molecular FormulaC22H25F3N6O
Molecular Weight446.48 g/mol
Exact Mass446.20
IUPAC Name2-[10-oxo-13-[4-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-yl]acetonitrile
SMILESN#CCN1CN(C2CCC(CNC3(C(F)(F)F)CC3)CC2)c2c(cnc3[nH]ccc23)C1=O
InChIInChI=1S/C22H25F3N6O/c23-22(24,25)21(6-7-21)29-11-14-1-3-15(4-2-14)31-13-30(10-8-26)20(32)17-12-28-19-16(18(17)31)5-9-27-19/h5,9,12,14-15,29H,1-4,6-7,10-11,13H2,(H,27,28)
InChIKeyJRXMDKBOTXUDNQ-UHFFFAOYSA-N
XLogP3.55
TPSA88.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.48
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[10-oxo-13-[4-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-yl]acetonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[10-oxo-13-[4-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-yl]acetonitrile?
The IUPAC name of 2-[10-oxo-13-[4-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-yl]acetonitrile (CID 78320868) is 2-[10-oxo-13-[4-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-yl]acetonitrile.
What is the SMILES notation for 2-[10-oxo-13-[4-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-yl]acetonitrile?
The canonical SMILES for 2-[10-oxo-13-[4-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-yl]acetonitrile is N#CCN1CN(C2CCC(CNC3(C(F)(F)F)CC3)CC2)c2c(cnc3[nH]ccc23)C1=O.
What is the InChIKey of 2-[10-oxo-13-[4-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-yl]acetonitrile?
The InChIKey is JRXMDKBOTXUDNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N6O/c23-22(24,25)21(6-7-21)29-11-14-1-3-15(4-2-14)31-13-30(10-8-26)20(32)17-12-28-19-16(18(17)31)5-9-27-19/h5,9,12,14-15,29H,1-4,6-7,10-11,13H2,(H,27,28).
What are the key properties of 2-[10-oxo-13-[4-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-yl]acetonitrile?
2-[10-oxo-13-[4-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-yl]acetonitrile has a molecular weight of 446.48 g/mol, XLogP of 3.55, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[10-oxo-13-[4-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-yl]acetonitrile is sourced from PubChem (CID 78320868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).