4-methyl-7-(trifluoromethyl)-1,8,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene-5-carboxamide;2,3,4-trimethylphenol

C20H20F3N5O2 — CID 178110933

IUPAC4-methyl-7-(trifluoromethyl)-1,8,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene-5-carboxamide;2,3,4-trimethylphenol
SMILESCC1=C(C(N)=O)c2c(C(F)(F)F)nc3ncnn3c2C1.Cc1ccc(O)c(C)c1C
InChIInChI=1S/C11H8F3N5O.C9H12O/c1-4-2-5-7(6(4)9(15)20)8(11(12,13)14)18-10-16-3-17-19(5)10;1-6-4-5-9(10)8(3)7(6)2/h3H,2H2,1H3,(H2,15,20);4-5,10H,1-3H3
InChIKeyJQOXOSJDAUPPFV-UHFFFAOYSA-N
MW419.41 g/mol
LogP3.28
Rot. Bonds1

About 4-methyl-7-(trifluoromethyl)-1,8,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene-5-carboxamide;2,3,4-trimethylphenol

4-methyl-7-(trifluoromethyl)-1,8,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene-5-carboxamide;2,3,4-trimethylphenol (PubChem CID 178110933) has the molecular formula C20H20F3N5O2 and a molecular weight of 419.41 g/mol. Its IUPAC name is 4-methyl-7-(trifluoromethyl)-1,8,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene-5-carboxamide;2,3,4-trimethylphenol.

Molecular Properties

Compound Name4-methyl-7-(trifluoromethyl)-1,8,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene-5-carboxamide;2,3,4-trimethylphenol
PubChem CID178110933
Molecular FormulaC20H20F3N5O2
Molecular Weight419.41 g/mol
Exact Mass419.16
IUPAC Name4-methyl-7-(trifluoromethyl)-1,8,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene-5-carboxamide;2,3,4-trimethylphenol
SMILESCC1=C(C(N)=O)c2c(C(F)(F)F)nc3ncnn3c2C1.Cc1ccc(O)c(C)c1C
InChIInChI=1S/C11H8F3N5O.C9H12O/c1-4-2-5-7(6(4)9(15)20)8(11(12,13)14)18-10-16-3-17-19(5)10;1-6-4-5-9(10)8(3)7(6)2/h3H,2H2,1H3,(H2,15,20);4-5,10H,1-3H3
InChIKeyJQOXOSJDAUPPFV-UHFFFAOYSA-N
XLogP3.28
TPSA106.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.41
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-methyl-7-(trifluoromethyl)-1,8,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene-5-carboxamide;2,3,4-trimethylphenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-methyl-7-(trifluoromethyl)-1,8,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene-5-carboxamide;2,3,4-trimethylphenol?
The IUPAC name of 4-methyl-7-(trifluoromethyl)-1,8,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene-5-carboxamide;2,3,4-trimethylphenol (CID 178110933) is 4-methyl-7-(trifluoromethyl)-1,8,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene-5-carboxamide;2,3,4-trimethylphenol.
What is the SMILES notation for 4-methyl-7-(trifluoromethyl)-1,8,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene-5-carboxamide;2,3,4-trimethylphenol?
The canonical SMILES for 4-methyl-7-(trifluoromethyl)-1,8,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene-5-carboxamide;2,3,4-trimethylphenol is CC1=C(C(N)=O)c2c(C(F)(F)F)nc3ncnn3c2C1.Cc1ccc(O)c(C)c1C.
What is the InChIKey of 4-methyl-7-(trifluoromethyl)-1,8,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene-5-carboxamide;2,3,4-trimethylphenol?
The InChIKey is JQOXOSJDAUPPFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3N5O.C9H12O/c1-4-2-5-7(6(4)9(15)20)8(11(12,13)14)18-10-16-3-17-19(5)10;1-6-4-5-9(10)8(3)7(6)2/h3H,2H2,1H3,(H2,15,20);4-5,10H,1-3H3.
What are the key properties of 4-methyl-7-(trifluoromethyl)-1,8,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene-5-carboxamide;2,3,4-trimethylphenol?
4-methyl-7-(trifluoromethyl)-1,8,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene-5-carboxamide;2,3,4-trimethylphenol has a molecular weight of 419.41 g/mol, XLogP of 3.28, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-7-(trifluoromethyl)-1,8,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene-5-carboxamide;2,3,4-trimethylphenol is sourced from PubChem (CID 178110933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).