2-[3-oxo-3-[8-[[5-(trifluoromethyl)thiophen-2-yl]methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]propyl]benzoic acid

C26H22F3N3O3S — CID 121468513

IUPAC2-[3-oxo-3-[8-[[5-(trifluoromethyl)thiophen-2-yl]methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]propyl]benzoic acid
SMILESO=C(O)c1ccccc1CCC(=O)N1CCc2c(n(Cc3ccc(C(F)(F)F)s3)c3ncccc23)C1
InChIInChI=1S/C26H22F3N3O3S/c27-26(28,29)22-9-8-17(36-22)14-32-21-15-31(13-11-19(21)20-6-3-12-30-24(20)32)23(33)10-7-16-4-1-2-5-18(16)25(34)35/h1-6,8-9,12H,7,10-11,13-15H2,(H,34,35)
InChIKeyYJKCAZBETQDQBR-UHFFFAOYSA-N
MW513.54 g/mol
LogP5.38
Rot. Bonds6

About 2-[3-oxo-3-[8-[[5-(trifluoromethyl)thiophen-2-yl]methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]propyl]benzoic acid

2-[3-oxo-3-[8-[[5-(trifluoromethyl)thiophen-2-yl]methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]propyl]benzoic acid (PubChem CID 121468513) has the molecular formula C26H22F3N3O3S and a molecular weight of 513.54 g/mol. Its IUPAC name is 2-[3-oxo-3-[8-[[5-(trifluoromethyl)thiophen-2-yl]methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]propyl]benzoic acid.

Molecular Properties

Compound Name2-[3-oxo-3-[8-[[5-(trifluoromethyl)thiophen-2-yl]methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]propyl]benzoic acid
PubChem CID121468513
Molecular FormulaC26H22F3N3O3S
Molecular Weight513.54 g/mol
Exact Mass513.13
IUPAC Name2-[3-oxo-3-[8-[[5-(trifluoromethyl)thiophen-2-yl]methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]propyl]benzoic acid
SMILESO=C(O)c1ccccc1CCC(=O)N1CCc2c(n(Cc3ccc(C(F)(F)F)s3)c3ncccc23)C1
InChIInChI=1S/C26H22F3N3O3S/c27-26(28,29)22-9-8-17(36-22)14-32-21-15-31(13-11-19(21)20-6-3-12-30-24(20)32)23(33)10-7-16-4-1-2-5-18(16)25(34)35/h1-6,8-9,12H,7,10-11,13-15H2,(H,34,35)
InChIKeyYJKCAZBETQDQBR-UHFFFAOYSA-N
XLogP5.38
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.54
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[3-oxo-3-[8-[[5-(trifluoromethyl)thiophen-2-yl]methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]propyl]benzoic acid with MolForge

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Related Compounds

2,2,2-Trifluoro-1-{5-[(3-phenyl-5,6-dihydroimidazo[1,2-A]pyrazin-7(8H)-YL)carbonyl]thiophen-2-YL}ethane-1,1-diol
CID 24836810
3-[2-[8-[(3-Fluorophenyl)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 89523011
4-[2-[8-[(3-Fluorophenyl)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 89523537
2-{1-[2-(piperidin-1-yl)ethyl]-1H-benzimidazol-2-yl}thieno[3,2-b]pyridine-7-carboxylic acid
CID 133053887
6-(1-Benzothiophen-2-yl)-1-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxylic acid
CID 71600937
3-[[5-[4-[4-(Trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]thiophen-2-yl]methylamino]benzoic acid
CID 53303488
4-[2-[8-[(5-Chlorothiophen-3-yl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]-2-methylbenzoic acid
CID 56598109
1-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]cyclohexane-1-carboxylic acid
CID 66549312
1-[2-oxo-2-[8-[[5-(trifluoromethyl)thiophen-2-yl]methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]ethyl]-3,6-dihydro-2H-pyridine-4-carboxylic acid
CID 68357649
1-Methyl-4-[2-oxo-2-[8-[[5-(trifluoromethyl)thiophen-2-yl]methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]ethyl]cyclohexane-1-carboxylic acid
CID 68357650
1-[4-Oxo-4-[8-[[5-(trifluoromethyl)thiophen-2-yl]methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]butyl]cyclopropane-1-carboxylic acid
CID 68357701
US9969726, Example 80
CID 118577330

Frequently Asked Questions

What is the IUPAC name of 2-[3-oxo-3-[8-[[5-(trifluoromethyl)thiophen-2-yl]methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]propyl]benzoic acid?
The IUPAC name of 2-[3-oxo-3-[8-[[5-(trifluoromethyl)thiophen-2-yl]methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]propyl]benzoic acid (CID 121468513) is 2-[3-oxo-3-[8-[[5-(trifluoromethyl)thiophen-2-yl]methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]propyl]benzoic acid.
What is the SMILES notation for 2-[3-oxo-3-[8-[[5-(trifluoromethyl)thiophen-2-yl]methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]propyl]benzoic acid?
The canonical SMILES for 2-[3-oxo-3-[8-[[5-(trifluoromethyl)thiophen-2-yl]methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]propyl]benzoic acid is O=C(O)c1ccccc1CCC(=O)N1CCc2c(n(Cc3ccc(C(F)(F)F)s3)c3ncccc23)C1.
What is the InChIKey of 2-[3-oxo-3-[8-[[5-(trifluoromethyl)thiophen-2-yl]methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]propyl]benzoic acid?
The InChIKey is YJKCAZBETQDQBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3N3O3S/c27-26(28,29)22-9-8-17(36-22)14-32-21-15-31(13-11-19(21)20-6-3-12-30-24(20)32)23(33)10-7-16-4-1-2-5-18(16)25(34)35/h1-6,8-9,12H,7,10-11,13-15H2,(H,34,35).
What are the key properties of 2-[3-oxo-3-[8-[[5-(trifluoromethyl)thiophen-2-yl]methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]propyl]benzoic acid?
2-[3-oxo-3-[8-[[5-(trifluoromethyl)thiophen-2-yl]methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]propyl]benzoic acid has a molecular weight of 513.54 g/mol, XLogP of 5.38, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-oxo-3-[8-[[5-(trifluoromethyl)thiophen-2-yl]methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]propyl]benzoic acid is sourced from PubChem (CID 121468513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).