11-(4-acetylphenyl)-4-(trifluoromethyl)-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one

C16H9F3N6O2 — CID 66498934

IUPAC11-(4-acetylphenyl)-4-(trifluoromethyl)-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
SMILESCC(=O)c1ccc(-n2ccc3c(nnc4nc(C(F)(F)F)nn43)c2=O)cc1
InChIInChI=1S/C16H9F3N6O2/c1-8(26)9-2-4-10(5-3-9)24-7-6-11-12(13(24)27)21-22-15-20-14(16(17,18)19)23-25(11)15/h2-7H,1H3
InChIKeyVBCJLBMVSXSAAZ-UHFFFAOYSA-N
MW374.28 g/mol
LogP2.04
Rot. Bonds2

About 11-(4-acetylphenyl)-4-(trifluoromethyl)-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one

11-(4-acetylphenyl)-4-(trifluoromethyl)-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (PubChem CID 66498934) has the molecular formula C16H9F3N6O2 and a molecular weight of 374.28 g/mol. Its IUPAC name is 11-(4-acetylphenyl)-4-(trifluoromethyl)-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one.

Molecular Properties

Compound Name11-(4-acetylphenyl)-4-(trifluoromethyl)-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
PubChem CID66498934
Molecular FormulaC16H9F3N6O2
Molecular Weight374.28 g/mol
Exact Mass374.07
IUPAC Name11-(4-acetylphenyl)-4-(trifluoromethyl)-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
SMILESCC(=O)c1ccc(-n2ccc3c(nnc4nc(C(F)(F)F)nn43)c2=O)cc1
InChIInChI=1S/C16H9F3N6O2/c1-8(26)9-2-4-10(5-3-9)24-7-6-11-12(13(24)27)21-22-15-20-14(16(17,18)19)23-25(11)15/h2-7H,1H3
InChIKeyVBCJLBMVSXSAAZ-UHFFFAOYSA-N
XLogP2.04
TPSA95.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.28
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 11-(4-acetylphenyl)-4-(trifluoromethyl)-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one with MolForge

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Related Compounds

2-[(4-Benzoyl-1-piperazinyl)carbonyl]-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-A]pyrimidine
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N-(4-acetylphenyl)-9-(trifluoromethyl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazoline-2-carboxamide
CID 997602
US10077269, Example 63
CID 118875365
3-Fluoro-N-[(6-{2-[(4-fluorophenyl)carbamoyl]ethyl}-5,7-dimethyl-[1,2,4]triazolo[1,5-A]pyrimidin-2-YL)methyl]benzamide
CID 16012336
N-(4-acetylphenyl)-7-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 969594
7-(4-acetylphenyl)-2-(methoxymethyl)pyrido[3,4-e][1,2,4]triazolo[1,5-a]pyrimidin-6(7H)-one
CID 56920556
N-({5,7-Dimethyl-[1,2,4]triazolo[1,5-A]pyrimidin-2-YL}methyl)-4-fluoro-N-(3-methylphenyl)benzamide
CID 50749239
N-(3-acetylphenyl)-7-(difluoromethyl)-5-methyl[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 975034
US20260027096, Example 99
CID 172243145
N-({5,7-Dimethyl-[1,2,4]triazolo[1,5-A]pyrimidin-2-YL}methyl)-2-fluoro-N-(3-methylphenyl)benzamide
CID 50748948
N-({5,7-Dimethyl-[1,2,4]triazolo[1,5-A]pyrimidin-2-YL}methyl)-N-(4-fluorophenyl)benzamide
CID 50748987
N-({5,7-Dimethyl-[1,2,4]triazolo[1,5-A]pyrimidin-2-YL}methyl)-N-(4-fluorophenyl)-4-methylbenzamide
CID 50749005

Frequently Asked Questions

What is the IUPAC name of 11-(4-acetylphenyl)-4-(trifluoromethyl)-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The IUPAC name of 11-(4-acetylphenyl)-4-(trifluoromethyl)-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (CID 66498934) is 11-(4-acetylphenyl)-4-(trifluoromethyl)-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one.
What is the SMILES notation for 11-(4-acetylphenyl)-4-(trifluoromethyl)-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The canonical SMILES for 11-(4-acetylphenyl)-4-(trifluoromethyl)-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one is CC(=O)c1ccc(-n2ccc3c(nnc4nc(C(F)(F)F)nn43)c2=O)cc1.
What is the InChIKey of 11-(4-acetylphenyl)-4-(trifluoromethyl)-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The InChIKey is VBCJLBMVSXSAAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F3N6O2/c1-8(26)9-2-4-10(5-3-9)24-7-6-11-12(13(24)27)21-22-15-20-14(16(17,18)19)23-25(11)15/h2-7H,1H3.
What are the key properties of 11-(4-acetylphenyl)-4-(trifluoromethyl)-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
11-(4-acetylphenyl)-4-(trifluoromethyl)-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one has a molecular weight of 374.28 g/mol, XLogP of 2.04, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(4-acetylphenyl)-4-(trifluoromethyl)-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one is sourced from PubChem (CID 66498934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).