3-methyl-3-(trifluoromethyl)-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide

C12H11F3N4O — CID 164600288

IUPAC3-methyl-3-(trifluoromethyl)-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide
SMILESCC1(C(F)(F)F)CC(C(N)=O)c2cnc3ccnn3c21
InChIInChI=1S/C12H11F3N4O/c1-11(12(13,14)15)4-6(10(16)20)7-5-17-8-2-3-18-19(8)9(7)11/h2-3,5-6H,4H2,1H3,(H2,16,20)
InChIKeyCGVVOYMOYGAKTK-UHFFFAOYSA-N
MW284.24 g/mol
LogP1.52
Rot. Bonds1

About 3-methyl-3-(trifluoromethyl)-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide

3-methyl-3-(trifluoromethyl)-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide (PubChem CID 164600288) has the molecular formula C12H11F3N4O and a molecular weight of 284.24 g/mol. Its IUPAC name is 3-methyl-3-(trifluoromethyl)-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide.

Molecular Properties

Compound Name3-methyl-3-(trifluoromethyl)-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide
PubChem CID164600288
Molecular FormulaC12H11F3N4O
Molecular Weight284.24 g/mol
Exact Mass284.09
IUPAC Name3-methyl-3-(trifluoromethyl)-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide
SMILESCC1(C(F)(F)F)CC(C(N)=O)c2cnc3ccnn3c21
InChIInChI=1S/C12H11F3N4O/c1-11(12(13,14)15)4-6(10(16)20)7-5-17-8-2-3-18-19(8)9(7)11/h2-3,5-6H,4H2,1H3,(H2,16,20)
InChIKeyCGVVOYMOYGAKTK-UHFFFAOYSA-N
XLogP1.52
TPSA73.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.24
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-Amino-2-(5,5-difluoropiperidin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 134263333
2-[(2R)-1,1,1-trifluoropropan-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 140648213
2-[(2S)-1,1,1-trifluoropropan-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 140648215
3,3-Dimethyl-11-(trifluoromethyl)-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carbonitrile
CID 164599917
11-Fluoro-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carbaldehyde
CID 164599923
N-[(1E,3Z)-1,4-diamino-3-(benzhydrylideneamino)-4-(difluoromethoxy)buta-1,3-dienyl]-11-fluoro-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide
CID 164600020
(5S)-11-(difluoromethyl)-3,3-dimethyl-N-[2-(trifluoromethyl)-4-pyridinyl]-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide
CID 164600024
11-Fluoro-3,3,5-trimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene
CID 164600076
11-fluoro-3,3-dimethyl-N-[5-methyl-4-(triazol-2-yl)cyclohexa-1,5-dien-1-yl]-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide
CID 164600079
11-(difluoromethyl)-3,3-dimethyl-N-[2-(trifluoromethyl)-4-pyridinyl]-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide
CID 164600109
3,3-Dimethyl-11-(trifluoromethyl)-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxylic acid
CID 164600126
11-chloro-N-[4-(difluoromethyl)-5-[(E)-3-(dimethylamino)prop-2-enoyl]-6-oxo-1H-pyridin-2-yl]-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide
CID 164600185

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-(trifluoromethyl)-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide?
The IUPAC name of 3-methyl-3-(trifluoromethyl)-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide (CID 164600288) is 3-methyl-3-(trifluoromethyl)-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide.
What is the SMILES notation for 3-methyl-3-(trifluoromethyl)-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide?
The canonical SMILES for 3-methyl-3-(trifluoromethyl)-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide is CC1(C(F)(F)F)CC(C(N)=O)c2cnc3ccnn3c21.
What is the InChIKey of 3-methyl-3-(trifluoromethyl)-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide?
The InChIKey is CGVVOYMOYGAKTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N4O/c1-11(12(13,14)15)4-6(10(16)20)7-5-17-8-2-3-18-19(8)9(7)11/h2-3,5-6H,4H2,1H3,(H2,16,20).
What are the key properties of 3-methyl-3-(trifluoromethyl)-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide?
3-methyl-3-(trifluoromethyl)-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide has a molecular weight of 284.24 g/mol, XLogP of 1.52, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-(trifluoromethyl)-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide is sourced from PubChem (CID 164600288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).