2,3,4,5-tetrafluoro-6-(6-hydroxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-7-carbonyl)benzoic acid

C24H23F4NO4 — CID 129134546

IUPAC2,3,4,5-tetrafluoro-6-(6-hydroxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-7-carbonyl)benzoic acid
SMILESCC1(C)CCN2CCC(C)(C)c3c(O)c(C(=O)c4c(F)c(F)c(F)c(F)c4C(=O)O)cc1c32
InChIInChI=1S/C24H23F4NO4/c1-23(2)5-7-29-8-6-24(3,4)14-19(29)11(23)9-10(21(14)31)20(30)12-13(22(32)33)16(26)18(28)17(27)15(12)25/h9,31H,5-8H2,1-4H3,(H,32,33)
InChIKeyIKRDASUEPDAWOF-UHFFFAOYSA-N
MW465.44 g/mol
LogP5.05
Rot. Bonds3

About 2,3,4,5-tetrafluoro-6-(6-hydroxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-7-carbonyl)benzoic acid

2,3,4,5-tetrafluoro-6-(6-hydroxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-7-carbonyl)benzoic acid (PubChem CID 129134546) has the molecular formula C24H23F4NO4 and a molecular weight of 465.44 g/mol. Its IUPAC name is 2,3,4,5-tetrafluoro-6-(6-hydroxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-7-carbonyl)benzoic acid.

Molecular Properties

Compound Name2,3,4,5-tetrafluoro-6-(6-hydroxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-7-carbonyl)benzoic acid
PubChem CID129134546
Molecular FormulaC24H23F4NO4
Molecular Weight465.44 g/mol
Exact Mass465.16
IUPAC Name2,3,4,5-tetrafluoro-6-(6-hydroxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-7-carbonyl)benzoic acid
SMILESCC1(C)CCN2CCC(C)(C)c3c(O)c(C(=O)c4c(F)c(F)c(F)c(F)c4C(=O)O)cc1c32
InChIInChI=1S/C24H23F4NO4/c1-23(2)5-7-29-8-6-24(3,4)14-19(29)11(23)9-10(21(14)31)20(30)12-13(22(32)33)16(26)18(28)17(27)15(12)25/h9,31H,5-8H2,1-4H3,(H,32,33)
InChIKeyIKRDASUEPDAWOF-UHFFFAOYSA-N
XLogP5.05
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.44
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 2,3,4,5-tetrafluoro-6-(6-hydroxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-7-carbonyl)benzoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5-tetrafluoro-6-(6-hydroxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-7-carbonyl)benzoic acid?
The IUPAC name of 2,3,4,5-tetrafluoro-6-(6-hydroxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-7-carbonyl)benzoic acid (CID 129134546) is 2,3,4,5-tetrafluoro-6-(6-hydroxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-7-carbonyl)benzoic acid.
What is the SMILES notation for 2,3,4,5-tetrafluoro-6-(6-hydroxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-7-carbonyl)benzoic acid?
The canonical SMILES for 2,3,4,5-tetrafluoro-6-(6-hydroxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-7-carbonyl)benzoic acid is CC1(C)CCN2CCC(C)(C)c3c(O)c(C(=O)c4c(F)c(F)c(F)c(F)c4C(=O)O)cc1c32.
What is the InChIKey of 2,3,4,5-tetrafluoro-6-(6-hydroxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-7-carbonyl)benzoic acid?
The InChIKey is IKRDASUEPDAWOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F4NO4/c1-23(2)5-7-29-8-6-24(3,4)14-19(29)11(23)9-10(21(14)31)20(30)12-13(22(32)33)16(26)18(28)17(27)15(12)25/h9,31H,5-8H2,1-4H3,(H,32,33).
What are the key properties of 2,3,4,5-tetrafluoro-6-(6-hydroxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-7-carbonyl)benzoic acid?
2,3,4,5-tetrafluoro-6-(6-hydroxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-7-carbonyl)benzoic acid has a molecular weight of 465.44 g/mol, XLogP of 5.05, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5-tetrafluoro-6-(6-hydroxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-7-carbonyl)benzoic acid is sourced from PubChem (CID 129134546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).