13-cyclopropyl-4-(4-methylphenyl)-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylic acid

C21H15F3N4O2 — CID 19916084

IUPAC13-cyclopropyl-4-(4-methylphenyl)-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylic acid
SMILESCc1ccc(-c2cc(C(=O)O)n3nc4nc(C(F)(F)F)cc(C5CC5)c4c3n2)cc1
InChIInChI=1S/C21H15F3N4O2/c1-10-2-4-12(5-3-10)14-9-15(20(29)30)28-19(25-14)17-13(11-6-7-11)8-16(21(22,23)24)26-18(17)27-28/h2-5,8-9,11H,6-7H2,1H3,(H,29,30)
InChIKeyXQNRUCKRKPLMEF-UHFFFAOYSA-N
MW412.37 g/mol
LogP4.85
Rot. Bonds3

About 13-cyclopropyl-4-(4-methylphenyl)-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylic acid

13-cyclopropyl-4-(4-methylphenyl)-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylic acid (PubChem CID 19916084) has the molecular formula C21H15F3N4O2 and a molecular weight of 412.37 g/mol. Its IUPAC name is 13-cyclopropyl-4-(4-methylphenyl)-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylic acid.

Molecular Properties

Compound Name13-cyclopropyl-4-(4-methylphenyl)-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylic acid
PubChem CID19916084
Molecular FormulaC21H15F3N4O2
Molecular Weight412.37 g/mol
Exact Mass412.11
IUPAC Name13-cyclopropyl-4-(4-methylphenyl)-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylic acid
SMILESCc1ccc(-c2cc(C(=O)O)n3nc4nc(C(F)(F)F)cc(C5CC5)c4c3n2)cc1
InChIInChI=1S/C21H15F3N4O2/c1-10-2-4-12(5-3-10)14-9-15(20(29)30)28-19(25-14)17-13(11-6-7-11)8-16(21(22,23)24)26-18(17)27-28/h2-5,8-9,11H,6-7H2,1H3,(H,29,30)
InChIKeyXQNRUCKRKPLMEF-UHFFFAOYSA-N
XLogP4.85
TPSA80.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.37
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 13-cyclopropyl-4-(4-methylphenyl)-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-cyclopropyl-4-(4-methylphenyl)-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylic acid?
The IUPAC name of 13-cyclopropyl-4-(4-methylphenyl)-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylic acid (CID 19916084) is 13-cyclopropyl-4-(4-methylphenyl)-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylic acid.
What is the SMILES notation for 13-cyclopropyl-4-(4-methylphenyl)-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylic acid?
The canonical SMILES for 13-cyclopropyl-4-(4-methylphenyl)-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylic acid is Cc1ccc(-c2cc(C(=O)O)n3nc4nc(C(F)(F)F)cc(C5CC5)c4c3n2)cc1.
What is the InChIKey of 13-cyclopropyl-4-(4-methylphenyl)-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylic acid?
The InChIKey is XQNRUCKRKPLMEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N4O2/c1-10-2-4-12(5-3-10)14-9-15(20(29)30)28-19(25-14)17-13(11-6-7-11)8-16(21(22,23)24)26-18(17)27-28/h2-5,8-9,11H,6-7H2,1H3,(H,29,30).
What are the key properties of 13-cyclopropyl-4-(4-methylphenyl)-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylic acid?
13-cyclopropyl-4-(4-methylphenyl)-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylic acid has a molecular weight of 412.37 g/mol, XLogP of 4.85, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 13-cyclopropyl-4-(4-methylphenyl)-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylic acid is sourced from PubChem (CID 19916084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).