2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.4.0.03,7]trideca-3(7),5,8-trien-4-yl)-N-[3-(trifluoromethyl)phenyl]acetamide

C20H19F3N4O2 — CID 91908653

IUPAC2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.4.0.03,7]trideca-3(7),5,8-trien-4-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESCc1cc2nc3n(c(=O)c2n1CC(=O)Nc1cccc(C(F)(F)F)c1)CCCC3
InChIInChI=1S/C20H19F3N4O2/c1-12-9-15-18(19(29)26-8-3-2-7-16(26)25-15)27(12)11-17(28)24-14-6-4-5-13(10-14)20(21,22)23/h4-6,9-10H,2-3,7-8,11H2,1H3,(H,24,28)
InChIKeyXARIUAACPLKBEN-UHFFFAOYSA-N
MW404.39 g/mol
LogP3.50
Rot. Bonds3

About 2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.4.0.03,7]trideca-3(7),5,8-trien-4-yl)-N-[3-(trifluoromethyl)phenyl]acetamide

2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.4.0.03,7]trideca-3(7),5,8-trien-4-yl)-N-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 91908653) has the molecular formula C20H19F3N4O2 and a molecular weight of 404.39 g/mol. Its IUPAC name is 2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.4.0.03,7]trideca-3(7),5,8-trien-4-yl)-N-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.4.0.03,7]trideca-3(7),5,8-trien-4-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
PubChem CID91908653
Molecular FormulaC20H19F3N4O2
Molecular Weight404.39 g/mol
Exact Mass404.15
IUPAC Name2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.4.0.03,7]trideca-3(7),5,8-trien-4-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESCc1cc2nc3n(c(=O)c2n1CC(=O)Nc1cccc(C(F)(F)F)c1)CCCC3
InChIInChI=1S/C20H19F3N4O2/c1-12-9-15-18(19(29)26-8-3-2-7-16(26)25-15)27(12)11-17(28)24-14-6-4-5-13(10-14)20(21,22)23/h4-6,9-10H,2-3,7-8,11H2,1H3,(H,24,28)
InChIKeyXARIUAACPLKBEN-UHFFFAOYSA-N
XLogP3.50
TPSA68.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.39
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.4.0.03,7]trideca-3(7),5,8-trien-4-yl)-N-[3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.4.0.03,7]trideca-3(7),5,8-trien-4-yl)-N-[3-(trifluoromethyl)phenyl]acetamide (CID 91908653) is 2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.4.0.03,7]trideca-3(7),5,8-trien-4-yl)-N-[3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.4.0.03,7]trideca-3(7),5,8-trien-4-yl)-N-[3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.4.0.03,7]trideca-3(7),5,8-trien-4-yl)-N-[3-(trifluoromethyl)phenyl]acetamide is Cc1cc2nc3n(c(=O)c2n1CC(=O)Nc1cccc(C(F)(F)F)c1)CCCC3.
What is the InChIKey of 2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.4.0.03,7]trideca-3(7),5,8-trien-4-yl)-N-[3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is XARIUAACPLKBEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N4O2/c1-12-9-15-18(19(29)26-8-3-2-7-16(26)25-15)27(12)11-17(28)24-14-6-4-5-13(10-14)20(21,22)23/h4-6,9-10H,2-3,7-8,11H2,1H3,(H,24,28).
What are the key properties of 2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.4.0.03,7]trideca-3(7),5,8-trien-4-yl)-N-[3-(trifluoromethyl)phenyl]acetamide?
2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.4.0.03,7]trideca-3(7),5,8-trien-4-yl)-N-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 404.39 g/mol, XLogP of 3.50, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.4.0.03,7]trideca-3(7),5,8-trien-4-yl)-N-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 91908653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).