3,3-dimethyl-6-oxo-6-[8-[[3-(trifluoromethyl)phenyl]methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]hexanoic acid

C26H28F3N3O3 — CID 121468616

IUPAC3,3-dimethyl-6-oxo-6-[8-[[3-(trifluoromethyl)phenyl]methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]hexanoic acid
SMILESCC(C)(CCC(=O)N1CCc2c(n(Cc3cccc(C(F)(F)F)c3)c3ncccc23)C1)CC(=O)O
InChIInChI=1S/C26H28F3N3O3/c1-25(2,14-23(34)35)10-8-22(33)31-12-9-19-20-7-4-11-30-24(20)32(21(19)16-31)15-17-5-3-6-18(13-17)26(27,28)29/h3-7,11,13H,8-10,12,14-16H2,1-2H3,(H,34,35)
InChIKeySDHYPKVNXFSXIQ-UHFFFAOYSA-N
MW487.52 g/mol
LogP5.27
Rot. Bonds7

About 3,3-dimethyl-6-oxo-6-[8-[[3-(trifluoromethyl)phenyl]methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]hexanoic acid

3,3-dimethyl-6-oxo-6-[8-[[3-(trifluoromethyl)phenyl]methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]hexanoic acid (PubChem CID 121468616) has the molecular formula C26H28F3N3O3 and a molecular weight of 487.52 g/mol. Its IUPAC name is 3,3-dimethyl-6-oxo-6-[8-[[3-(trifluoromethyl)phenyl]methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]hexanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-6-oxo-6-[8-[[3-(trifluoromethyl)phenyl]methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]hexanoic acid
PubChem CID121468616
Molecular FormulaC26H28F3N3O3
Molecular Weight487.52 g/mol
Exact Mass487.21
IUPAC Name3,3-dimethyl-6-oxo-6-[8-[[3-(trifluoromethyl)phenyl]methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]hexanoic acid
SMILESCC(C)(CCC(=O)N1CCc2c(n(Cc3cccc(C(F)(F)F)c3)c3ncccc23)C1)CC(=O)O
InChIInChI=1S/C26H28F3N3O3/c1-25(2,14-23(34)35)10-8-22(33)31-12-9-19-20-7-4-11-30-24(20)32(21(19)16-31)15-17-5-3-6-18(13-17)26(27,28)29/h3-7,11,13H,8-10,12,14-16H2,1-2H3,(H,34,35)
InChIKeySDHYPKVNXFSXIQ-UHFFFAOYSA-N
XLogP5.27
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.52
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3,3-dimethyl-6-oxo-6-[8-[[3-(trifluoromethyl)phenyl]methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]hexanoic acid with MolForge

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Related Compounds

3,3-dimethyl-6-oxo-6-[8-[[4-(trifluoromethyl)phenyl]methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]hexanoic acid
CID 121468562
2-methyl-4-[2-oxo-2-[8-[[3-(trifluoromethyl)phenyl]methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]ethyl]benzoic acid
CID 121468578
6-[8-[(3-ethylphenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2,2-dimethyl-6-oxohexanoic acid
CID 121468664
2,2-dimethyl-6-oxo-6-[8-[[4-(trifluoromethyl)phenyl]methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]hexanoic acid
CID 121468640
2-methyl-4-[2-oxo-2-[8-[[4-(trifluoromethyl)phenyl]methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]ethyl]benzoic acid
CID 121468534
5-[2-[8-[(3-ethylphenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]pyridine-2-carboxylic acid
CID 121468607
2,2-dimethyl-6-oxo-6-[8-[(4-propan-2-yloxyphenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]hexanoic acid
CID 121468593
4-[2-[8-[(3-methylphenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]bicyclo[2.2.1]heptane-1-carboxylic acid
CID 163761339
2-methyl-4-[2-oxo-2-[8-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]ethyl]benzoic acid
CID 121468646
4-[2-[8-[(3,5-difluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]-2-methoxybenzoic acid
CID 56597978
2-methyl-4-[2-[8-[[4-methyl-2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]benzoic acid
CID 121468652
2-cyclohexyl-1-[8-[[5-(trifluoromethyl)thiophen-3-yl]methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]ethanone
CID 121468553

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-6-oxo-6-[8-[[3-(trifluoromethyl)phenyl]methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]hexanoic acid?
The IUPAC name of 3,3-dimethyl-6-oxo-6-[8-[[3-(trifluoromethyl)phenyl]methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]hexanoic acid (CID 121468616) is 3,3-dimethyl-6-oxo-6-[8-[[3-(trifluoromethyl)phenyl]methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]hexanoic acid.
What is the SMILES notation for 3,3-dimethyl-6-oxo-6-[8-[[3-(trifluoromethyl)phenyl]methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]hexanoic acid?
The canonical SMILES for 3,3-dimethyl-6-oxo-6-[8-[[3-(trifluoromethyl)phenyl]methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]hexanoic acid is CC(C)(CCC(=O)N1CCc2c(n(Cc3cccc(C(F)(F)F)c3)c3ncccc23)C1)CC(=O)O.
What is the InChIKey of 3,3-dimethyl-6-oxo-6-[8-[[3-(trifluoromethyl)phenyl]methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]hexanoic acid?
The InChIKey is SDHYPKVNXFSXIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N3O3/c1-25(2,14-23(34)35)10-8-22(33)31-12-9-19-20-7-4-11-30-24(20)32(21(19)16-31)15-17-5-3-6-18(13-17)26(27,28)29/h3-7,11,13H,8-10,12,14-16H2,1-2H3,(H,34,35).
What are the key properties of 3,3-dimethyl-6-oxo-6-[8-[[3-(trifluoromethyl)phenyl]methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]hexanoic acid?
3,3-dimethyl-6-oxo-6-[8-[[3-(trifluoromethyl)phenyl]methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]hexanoic acid has a molecular weight of 487.52 g/mol, XLogP of 5.27, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-6-oxo-6-[8-[[3-(trifluoromethyl)phenyl]methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]hexanoic acid is sourced from PubChem (CID 121468616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).