N-(cyanomethyl)-3,3,3-trifluoro-N-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]methyl]propanamide

C19H20F3N7O — CID 136980372

IUPACN-(cyanomethyl)-3,3,3-trifluoro-N-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]methyl]propanamide
SMILESN#CCN(CC1CCC(c2nnn3cnc4[nH]ccc4c23)CC1)C(=O)CC(F)(F)F
InChIInChI=1S/C19H20F3N7O/c20-19(21,22)9-15(30)28(8-6-23)10-12-1-3-13(4-2-12)16-17-14-5-7-24-18(14)25-11-29(17)27-26-16/h5,7,11-13,24H,1-4,8-10H2
InChIKeyUEMOTUKEUJXPQB-UHFFFAOYSA-N
MW419.41 g/mol
LogP3.18
Rot. Bonds5

About N-(cyanomethyl)-3,3,3-trifluoro-N-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]methyl]propanamide

N-(cyanomethyl)-3,3,3-trifluoro-N-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]methyl]propanamide (PubChem CID 136980372) has the molecular formula C19H20F3N7O and a molecular weight of 419.41 g/mol. Its IUPAC name is N-(cyanomethyl)-3,3,3-trifluoro-N-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]methyl]propanamide.

Molecular Properties

Compound NameN-(cyanomethyl)-3,3,3-trifluoro-N-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]methyl]propanamide
PubChem CID136980372
Molecular FormulaC19H20F3N7O
Molecular Weight419.41 g/mol
Exact Mass419.17
IUPAC NameN-(cyanomethyl)-3,3,3-trifluoro-N-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]methyl]propanamide
SMILESN#CCN(CC1CCC(c2nnn3cnc4[nH]ccc4c23)CC1)C(=O)CC(F)(F)F
InChIInChI=1S/C19H20F3N7O/c20-19(21,22)9-15(30)28(8-6-23)10-12-1-3-13(4-2-12)16-17-14-5-7-24-18(14)25-11-29(17)27-26-16/h5,7,11-13,24H,1-4,8-10H2
InChIKeyUEMOTUKEUJXPQB-UHFFFAOYSA-N
XLogP3.18
TPSA102.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.41
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-(cyanomethyl)-3,3,3-trifluoro-N-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]methyl]propanamide with MolForge

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Related Compounds

3,3-difluoro-N-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]methyl]hex-5-enamide
CID 144531667
[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]methanethiol
CID 136980241
S-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]methyl] ethanethioate
CID 136980239
tert-butyl 3-(cyanomethyl)-3-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]methylamino]azetidine-1-carboxylate
CID 136980377
1-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]methyl]-4-phenylpiperidine-4-carbonitrile
CID 136980335
N-ethyl-N-methyl-1-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]methyl]azetidin-3-amine
CID 136980374
(1S)-2-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]methylamino]-1-phenylethanol
CID 136980322
1-N'-methyl-2-[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]ethane-1,1-diamine
CID 137069115
tert-butyl 4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)piperidine-1-carboxylate
CID 136980222
1,1,1-trifluoro-2-(6-methoxy-3-pyridinyl)-4-[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]butan-2-ol
CID 148560073
3-[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidin-4-yl]-4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 136980235
3-fluoro-4-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]amino]benzonitrile
CID 136980482

Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-3,3,3-trifluoro-N-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]methyl]propanamide?
The IUPAC name of N-(cyanomethyl)-3,3,3-trifluoro-N-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]methyl]propanamide (CID 136980372) is N-(cyanomethyl)-3,3,3-trifluoro-N-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]methyl]propanamide.
What is the SMILES notation for N-(cyanomethyl)-3,3,3-trifluoro-N-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]methyl]propanamide?
The canonical SMILES for N-(cyanomethyl)-3,3,3-trifluoro-N-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]methyl]propanamide is N#CCN(CC1CCC(c2nnn3cnc4[nH]ccc4c23)CC1)C(=O)CC(F)(F)F.
What is the InChIKey of N-(cyanomethyl)-3,3,3-trifluoro-N-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]methyl]propanamide?
The InChIKey is UEMOTUKEUJXPQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N7O/c20-19(21,22)9-15(30)28(8-6-23)10-12-1-3-13(4-2-12)16-17-14-5-7-24-18(14)25-11-29(17)27-26-16/h5,7,11-13,24H,1-4,8-10H2.
What are the key properties of N-(cyanomethyl)-3,3,3-trifluoro-N-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]methyl]propanamide?
N-(cyanomethyl)-3,3,3-trifluoro-N-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]methyl]propanamide has a molecular weight of 419.41 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-3,3,3-trifluoro-N-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]methyl]propanamide is sourced from PubChem (CID 136980372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).