2-[3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]-N-(2,2,2-trifluoroethyl)acetamide

C20H21F3N6O — CID 135142885

IUPAC2-[3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]-N-(2,2,2-trifluoroethyl)acetamide
SMILESN#CCC1CCC(n2c(CC(=O)NCC(F)(F)F)nc3cnc4[nH]ccc4c32)CC1
InChIInChI=1S/C20H21F3N6O/c21-20(22,23)11-27-17(30)9-16-28-15-10-26-19-14(6-8-25-19)18(15)29(16)13-3-1-12(2-4-13)5-7-24/h6,8,10,12-13H,1-5,9,11H2,(H,25,26)(H,27,30)
InChIKeyJNUDIJJVTYHAPN-UHFFFAOYSA-N
MW418.42 g/mol
LogP3.78
Rot. Bonds5

About 2-[3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]-N-(2,2,2-trifluoroethyl)acetamide

2-[3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 135142885) has the molecular formula C20H21F3N6O and a molecular weight of 418.42 g/mol. Its IUPAC name is 2-[3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name2-[3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID135142885
Molecular FormulaC20H21F3N6O
Molecular Weight418.42 g/mol
Exact Mass418.17
IUPAC Name2-[3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]-N-(2,2,2-trifluoroethyl)acetamide
SMILESN#CCC1CCC(n2c(CC(=O)NCC(F)(F)F)nc3cnc4[nH]ccc4c32)CC1
InChIInChI=1S/C20H21F3N6O/c21-20(22,23)11-27-17(30)9-16-28-15-10-26-19-14(6-8-25-19)18(15)29(16)13-3-1-12(2-4-13)5-7-24/h6,8,10,12-13H,1-5,9,11H2,(H,25,26)(H,27,30)
InChIKeyJNUDIJJVTYHAPN-UHFFFAOYSA-N
XLogP3.78
TPSA99.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.42
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]-N-(2,2,2-trifluoroethyl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of 2-[3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]-N-(2,2,2-trifluoroethyl)acetamide (CID 135142885) is 2-[3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for 2-[3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for 2-[3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]-N-(2,2,2-trifluoroethyl)acetamide is N#CCC1CCC(n2c(CC(=O)NCC(F)(F)F)nc3cnc4[nH]ccc4c32)CC1.
What is the InChIKey of 2-[3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is JNUDIJJVTYHAPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N6O/c21-20(22,23)11-27-17(30)9-16-28-15-10-26-19-14(6-8-25-19)18(15)29(16)13-3-1-12(2-4-13)5-7-24/h6,8,10,12-13H,1-5,9,11H2,(H,25,26)(H,27,30).
What are the key properties of 2-[3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]-N-(2,2,2-trifluoroethyl)acetamide?
2-[3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 418.42 g/mol, XLogP of 3.78, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 135142885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).