2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-4-yl)-N-[3-(trifluoromethyl)phenyl]acetamide

C21H21F3N4O2 — CID 91908700

IUPAC2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-4-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESCc1cc2nc3n(c(=O)c2n1CC(=O)Nc1cccc(C(F)(F)F)c1)CCCCC3
InChIInChI=1S/C21H21F3N4O2/c1-13-10-16-19(20(30)27-9-4-2-3-8-17(27)26-16)28(13)12-18(29)25-15-7-5-6-14(11-15)21(22,23)24/h5-7,10-11H,2-4,8-9,12H2,1H3,(H,25,29)
InChIKeyLGBJUSIZKGFXKJ-UHFFFAOYSA-N
MW418.42 g/mol
LogP3.89
Rot. Bonds3

About 2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-4-yl)-N-[3-(trifluoromethyl)phenyl]acetamide

2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-4-yl)-N-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 91908700) has the molecular formula C21H21F3N4O2 and a molecular weight of 418.42 g/mol. Its IUPAC name is 2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-4-yl)-N-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-4-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
PubChem CID91908700
Molecular FormulaC21H21F3N4O2
Molecular Weight418.42 g/mol
Exact Mass418.16
IUPAC Name2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-4-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESCc1cc2nc3n(c(=O)c2n1CC(=O)Nc1cccc(C(F)(F)F)c1)CCCCC3
InChIInChI=1S/C21H21F3N4O2/c1-13-10-16-19(20(30)27-9-4-2-3-8-17(27)26-16)28(13)12-18(29)25-15-7-5-6-14(11-15)21(22,23)24/h5-7,10-11H,2-4,8-9,12H2,1H3,(H,25,29)
InChIKeyLGBJUSIZKGFXKJ-UHFFFAOYSA-N
XLogP3.89
TPSA68.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.42
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-4-yl)-N-[3-(trifluoromethyl)phenyl]acetamide with MolForge

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

Launch Full Analysis

Related Compounds

3-(3-(dimethylamino)propyl)-6-methyl-4-oxo-5-phenyl-4,5-dihydro-3H-pyrrolo[3,2-d]pyrimidine-7-carbonitrile
CID 660048
3-(cyanomethyl)-6-methyl-4-oxo-5-phenyl-4,5-dihydro-3H-pyrrolo[3,2-d]pyrimidine-7-carbonitrile
CID 948293
2-amino-5-benzyl-6-methyl-3H-pyrrolo[3,2-d]pyrimidin-4-one
CID 135749905
2-amino-5-[(4-fluorophenyl)methyl]-6-methyl-3H-pyrrolo[3,2-d]pyrimidin-4-one
CID 135749907
1-methyl-4-oxo-N-[3-(trifluoromethyl)phenyl]-1,4-dihydropyrido[1,2-a]pyrrolo[2,3-d]pyrimidine-2-carboxamide
CID 3670747
N-(3-aminopropyl)-N-[1-(3-benzyl-5-methyl-4-oxopyrrolo[3,2-d]pyrimidin-2-yl)propyl]-4-methylbenzamide
CID 54758308
N-(4-fluorophenyl)-1-oxo-2,7,8,9-tetrahydropyrimido[5,4-a]pyrrolizine-5-carboxamide
CID 164617067
US10065972, Example 706
CID 124153404
US10065972, Example 707
CID 124154887
1-{2-[3,4-dihydro-1(2H)-quinolinyl]-2-oxoethyl}-2-methyl-5,6,7,8-tetrahydropyrido[1,2-a]pyrrolo[3,2-d]pyrimidin-10(1H)-one
CID 91908657
N-(4-chloro-2-fluorophenyl)-2-(2-methyl-11-oxo-5,6,7,8,9,11-hexahydro-1H-pyrrolo[3',2':4,5]pyrimido[1,2-a]azepin-1-yl)acetamide
CID 91908735
N-(4-fluorobenzyl)-2-(2-methyl-11-oxo-5,6,7,8,9,11-hexahydro-1H-pyrrolo[3',2':4,5]pyrimido[1,2-a]azepin-1-yl)acetamide
CID 91908748

Frequently Asked Questions

What is the IUPAC name of 2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.5.0.03,7]tetradeca-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[7.5.0.03,7]tetradeca-3(7),5,8-trien-4-yl)-N-[3-(trifluoromethyl)phenyl]acetamide (CID 91908700) is 2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.5.0.03,7]tetradeca-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[7.5.0.03,7]tetradeca-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[7.5.0.03,7]tetradeca-3(7),5,8-trien-4-yl)-N-[3-(trifluoromethyl)phenyl]acetamide is Cc1cc2nc3n(c(=O)c2n1CC(=O)Nc1cccc(C(F)(F)F)c1)CCCCC3.
What is the InChIKey of 2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-4-yl)-N-[3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is LGBJUSIZKGFXKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4O2/c1-13-10-16-19(20(30)27-9-4-2-3-8-17(27)26-16)28(13)12-18(29)25-15-7-5-6-14(11-15)21(22,23)24/h5-7,10-11H,2-4,8-9,12H2,1H3,(H,25,29).
What are the key properties of 2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-4-yl)-N-[3-(trifluoromethyl)phenyl]acetamide?
2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-4-yl)-N-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 418.42 g/mol, XLogP of 3.89, 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[7.5.0.03,7]tetradeca-3(7),5,8-trien-4-yl)-N-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 91908700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).