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

C18H11F3N4O2 — CID 19916306

IUPAC13-methyl-4-phenyl-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylic acid
SMILESCc1cc(C(F)(F)F)nc2nn3c(C(=O)O)cc(-c4ccccc4)nc3c12
InChIInChI=1S/C18H11F3N4O2/c1-9-7-13(18(19,20)21)23-15-14(9)16-22-11(10-5-3-2-4-6-10)8-12(17(26)27)25(16)24-15/h2-8H,1H3,(H,26,27)
InChIKeyTYRJGPYNLRQKOR-UHFFFAOYSA-N
MW372.31 g/mol
LogP3.97
Rot. Bonds2

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

13-methyl-4-phenyl-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 19916306) has the molecular formula C18H11F3N4O2 and a molecular weight of 372.31 g/mol. Its IUPAC name is 13-methyl-4-phenyl-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-methyl-4-phenyl-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylic acid
PubChem CID19916306
Molecular FormulaC18H11F3N4O2
Molecular Weight372.31 g/mol
Exact Mass372.08
IUPAC Name13-methyl-4-phenyl-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylic acid
SMILESCc1cc(C(F)(F)F)nc2nn3c(C(=O)O)cc(-c4ccccc4)nc3c12
InChIInChI=1S/C18H11F3N4O2/c1-9-7-13(18(19,20)21)23-15-14(9)16-22-11(10-5-3-2-4-6-10)8-12(17(26)27)25(16)24-15/h2-8H,1H3,(H,26,27)
InChIKeyTYRJGPYNLRQKOR-UHFFFAOYSA-N
XLogP3.97
TPSA80.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.31
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 13-methyl-4-phenyl-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-methyl-4-phenyl-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylic acid (CID 19916306) is 13-methyl-4-phenyl-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-methyl-4-phenyl-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-methyl-4-phenyl-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylic acid is Cc1cc(C(F)(F)F)nc2nn3c(C(=O)O)cc(-c4ccccc4)nc3c12.
What is the InChIKey of 13-methyl-4-phenyl-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 TYRJGPYNLRQKOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F3N4O2/c1-9-7-13(18(19,20)21)23-15-14(9)16-22-11(10-5-3-2-4-6-10)8-12(17(26)27)25(16)24-15/h2-8H,1H3,(H,26,27).
What are the key properties of 13-methyl-4-phenyl-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylic acid?
13-methyl-4-phenyl-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 372.31 g/mol, XLogP of 3.97, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 13-methyl-4-phenyl-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 19916306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).