(8R)-8-tert-butyl-12-oxo-3-[2-(trifluoromethyl)phenyl]-5,6,9-triazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraene-11-carboxylic acid

C22H20F3N3O3 — CID 146585210

IUPAC(8R)-8-tert-butyl-12-oxo-3-[2-(trifluoromethyl)phenyl]-5,6,9-triazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraene-11-carboxylic acid
SMILESCC(C)(C)[C@@H]1Cn2ncc(-c3ccccc3C(F)(F)F)c2-c2cc(=O)c(C(=O)O)cn21
InChIInChI=1S/C22H20F3N3O3/c1-21(2,3)18-11-28-19(16-8-17(29)14(20(30)31)10-27(16)18)13(9-26-28)12-6-4-5-7-15(12)22(23,24)25/h4-10,18H,11H2,1-3H3,(H,30,31)/t18-/m0/s1
InChIKeyCLDIIGNPGUFCGG-SFHVURJKSA-N
MW431.41 g/mol
LogP4.70
Rot. Bonds2

About (8R)-8-tert-butyl-12-oxo-3-[2-(trifluoromethyl)phenyl]-5,6,9-triazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraene-11-carboxylic acid

(8R)-8-tert-butyl-12-oxo-3-[2-(trifluoromethyl)phenyl]-5,6,9-triazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraene-11-carboxylic acid (PubChem CID 146585210) has the molecular formula C22H20F3N3O3 and a molecular weight of 431.41 g/mol. Its IUPAC name is (8R)-8-tert-butyl-12-oxo-3-[2-(trifluoromethyl)phenyl]-5,6,9-triazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraene-11-carboxylic acid.

Molecular Properties

Compound Name(8R)-8-tert-butyl-12-oxo-3-[2-(trifluoromethyl)phenyl]-5,6,9-triazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraene-11-carboxylic acid
PubChem CID146585210
Molecular FormulaC22H20F3N3O3
Molecular Weight431.41 g/mol
Exact Mass431.15
IUPAC Name(8R)-8-tert-butyl-12-oxo-3-[2-(trifluoromethyl)phenyl]-5,6,9-triazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraene-11-carboxylic acid
SMILESCC(C)(C)[C@@H]1Cn2ncc(-c3ccccc3C(F)(F)F)c2-c2cc(=O)c(C(=O)O)cn21
InChIInChI=1S/C22H20F3N3O3/c1-21(2,3)18-11-28-19(16-8-17(29)14(20(30)31)10-27(16)18)13(9-26-28)12-6-4-5-7-15(12)22(23,24)25/h4-10,18H,11H2,1-3H3,(H,30,31)/t18-/m0/s1
InChIKeyCLDIIGNPGUFCGG-SFHVURJKSA-N
XLogP4.70
TPSA77.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.41
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (8R)-8-tert-butyl-12-oxo-3-[2-(trifluoromethyl)phenyl]-5,6,9-triazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraene-11-carboxylic 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 (8R)-8-tert-butyl-12-oxo-3-[2-(trifluoromethyl)phenyl]-5,6,9-triazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraene-11-carboxylic acid?
The IUPAC name of (8R)-8-tert-butyl-12-oxo-3-[2-(trifluoromethyl)phenyl]-5,6,9-triazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraene-11-carboxylic acid (CID 146585210) is (8R)-8-tert-butyl-12-oxo-3-[2-(trifluoromethyl)phenyl]-5,6,9-triazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraene-11-carboxylic acid.
What is the SMILES notation for (8R)-8-tert-butyl-12-oxo-3-[2-(trifluoromethyl)phenyl]-5,6,9-triazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraene-11-carboxylic acid?
The canonical SMILES for (8R)-8-tert-butyl-12-oxo-3-[2-(trifluoromethyl)phenyl]-5,6,9-triazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraene-11-carboxylic acid is CC(C)(C)[C@@H]1Cn2ncc(-c3ccccc3C(F)(F)F)c2-c2cc(=O)c(C(=O)O)cn21.
What is the InChIKey of (8R)-8-tert-butyl-12-oxo-3-[2-(trifluoromethyl)phenyl]-5,6,9-triazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraene-11-carboxylic acid?
The InChIKey is CLDIIGNPGUFCGG-SFHVURJKSA-N. The full InChI is InChI=1S/C22H20F3N3O3/c1-21(2,3)18-11-28-19(16-8-17(29)14(20(30)31)10-27(16)18)13(9-26-28)12-6-4-5-7-15(12)22(23,24)25/h4-10,18H,11H2,1-3H3,(H,30,31)/t18-/m0/s1.
What are the key properties of (8R)-8-tert-butyl-12-oxo-3-[2-(trifluoromethyl)phenyl]-5,6,9-triazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraene-11-carboxylic acid?
(8R)-8-tert-butyl-12-oxo-3-[2-(trifluoromethyl)phenyl]-5,6,9-triazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraene-11-carboxylic acid has a molecular weight of 431.41 g/mol, XLogP of 4.70, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8R)-8-tert-butyl-12-oxo-3-[2-(trifluoromethyl)phenyl]-5,6,9-triazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraene-11-carboxylic acid is sourced from PubChem (CID 146585210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).