2-methyl-N-[10-oxo-4-(trifluoromethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl]propanamide

C13H11F3N6O2 — CID 43864465

IUPAC2-methyl-N-[10-oxo-4-(trifluoromethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl]propanamide
SMILESCC(C)C(=O)Nn1ccc2c(cnc3nc(C(F)(F)F)nn32)c1=O
InChIInChI=1S/C13H11F3N6O2/c1-6(2)9(23)19-21-4-3-8-7(10(21)24)5-17-12-18-11(13(14,15)16)20-22(8)12/h3-6H,1-2H3,(H,19,23)
InChIKeyCDPYYLHWGBQZMH-UHFFFAOYSA-N
MW340.27 g/mol
LogP1.18
Rot. Bonds2

About 2-methyl-N-[10-oxo-4-(trifluoromethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl]propanamide

2-methyl-N-[10-oxo-4-(trifluoromethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl]propanamide (PubChem CID 43864465) has the molecular formula C13H11F3N6O2 and a molecular weight of 340.27 g/mol. Its IUPAC name is 2-methyl-N-[10-oxo-4-(trifluoromethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl]propanamide.

Molecular Properties

Compound Name2-methyl-N-[10-oxo-4-(trifluoromethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl]propanamide
PubChem CID43864465
Molecular FormulaC13H11F3N6O2
Molecular Weight340.27 g/mol
Exact Mass340.09
IUPAC Name2-methyl-N-[10-oxo-4-(trifluoromethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl]propanamide
SMILESCC(C)C(=O)Nn1ccc2c(cnc3nc(C(F)(F)F)nn32)c1=O
InChIInChI=1S/C13H11F3N6O2/c1-6(2)9(23)19-21-4-3-8-7(10(21)24)5-17-12-18-11(13(14,15)16)20-22(8)12/h3-6H,1-2H3,(H,19,23)
InChIKeyCDPYYLHWGBQZMH-UHFFFAOYSA-N
XLogP1.18
TPSA94.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.27
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-methyl-N-[10-oxo-4-(trifluoromethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[10-oxo-4-(trifluoromethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl]propanamide?
The IUPAC name of 2-methyl-N-[10-oxo-4-(trifluoromethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl]propanamide (CID 43864465) is 2-methyl-N-[10-oxo-4-(trifluoromethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl]propanamide.
What is the SMILES notation for 2-methyl-N-[10-oxo-4-(trifluoromethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl]propanamide?
The canonical SMILES for 2-methyl-N-[10-oxo-4-(trifluoromethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl]propanamide is CC(C)C(=O)Nn1ccc2c(cnc3nc(C(F)(F)F)nn32)c1=O.
What is the InChIKey of 2-methyl-N-[10-oxo-4-(trifluoromethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl]propanamide?
The InChIKey is CDPYYLHWGBQZMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N6O2/c1-6(2)9(23)19-21-4-3-8-7(10(21)24)5-17-12-18-11(13(14,15)16)20-22(8)12/h3-6H,1-2H3,(H,19,23).
What are the key properties of 2-methyl-N-[10-oxo-4-(trifluoromethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl]propanamide?
2-methyl-N-[10-oxo-4-(trifluoromethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl]propanamide has a molecular weight of 340.27 g/mol, XLogP of 1.18, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[10-oxo-4-(trifluoromethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl]propanamide is sourced from PubChem (CID 43864465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).