4-methyl-7-[4-(trifluoromethyl)phenyl]-4,5,7,9-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2,5,9,11-pentaene-11-carboxylic acid

C17H11F3N4O2 — CID 157037670

IUPAC4-methyl-7-[4-(trifluoromethyl)phenyl]-4,5,7,9-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2,5,9,11-pentaene-11-carboxylic acid
SMILESCn1cc2c3cc(C(=O)O)cnc3n(-c3ccc(C(F)(F)F)cc3)c2n1
InChIInChI=1S/C17H11F3N4O2/c1-23-8-13-12-6-9(16(25)26)7-21-14(12)24(15(13)22-23)11-4-2-10(3-5-11)17(18,19)20/h2-8H,1H3,(H,25,26)
InChIKeyFWYKRFOUWPWQJC-UHFFFAOYSA-N
MW360.30 g/mol
LogP3.63
Rot. Bonds2

About 4-methyl-7-[4-(trifluoromethyl)phenyl]-4,5,7,9-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2,5,9,11-pentaene-11-carboxylic acid

4-methyl-7-[4-(trifluoromethyl)phenyl]-4,5,7,9-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2,5,9,11-pentaene-11-carboxylic acid (PubChem CID 157037670) has the molecular formula C17H11F3N4O2 and a molecular weight of 360.30 g/mol. Its IUPAC name is 4-methyl-7-[4-(trifluoromethyl)phenyl]-4,5,7,9-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2,5,9,11-pentaene-11-carboxylic acid.

Molecular Properties

Compound Name4-methyl-7-[4-(trifluoromethyl)phenyl]-4,5,7,9-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2,5,9,11-pentaene-11-carboxylic acid
PubChem CID157037670
Molecular FormulaC17H11F3N4O2
Molecular Weight360.30 g/mol
Exact Mass360.08
IUPAC Name4-methyl-7-[4-(trifluoromethyl)phenyl]-4,5,7,9-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2,5,9,11-pentaene-11-carboxylic acid
SMILESCn1cc2c3cc(C(=O)O)cnc3n(-c3ccc(C(F)(F)F)cc3)c2n1
InChIInChI=1S/C17H11F3N4O2/c1-23-8-13-12-6-9(16(25)26)7-21-14(12)24(15(13)22-23)11-4-2-10(3-5-11)17(18,19)20/h2-8H,1H3,(H,25,26)
InChIKeyFWYKRFOUWPWQJC-UHFFFAOYSA-N
XLogP3.63
TPSA72.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.30
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-7-[4-(trifluoromethyl)phenyl]-4,5,7,9-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2,5,9,11-pentaene-11-carboxylic acid?
The IUPAC name of 4-methyl-7-[4-(trifluoromethyl)phenyl]-4,5,7,9-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2,5,9,11-pentaene-11-carboxylic acid (CID 157037670) is 4-methyl-7-[4-(trifluoromethyl)phenyl]-4,5,7,9-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2,5,9,11-pentaene-11-carboxylic acid.
What is the SMILES notation for 4-methyl-7-[4-(trifluoromethyl)phenyl]-4,5,7,9-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2,5,9,11-pentaene-11-carboxylic acid?
The canonical SMILES for 4-methyl-7-[4-(trifluoromethyl)phenyl]-4,5,7,9-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2,5,9,11-pentaene-11-carboxylic acid is Cn1cc2c3cc(C(=O)O)cnc3n(-c3ccc(C(F)(F)F)cc3)c2n1.
What is the InChIKey of 4-methyl-7-[4-(trifluoromethyl)phenyl]-4,5,7,9-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2,5,9,11-pentaene-11-carboxylic acid?
The InChIKey is FWYKRFOUWPWQJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F3N4O2/c1-23-8-13-12-6-9(16(25)26)7-21-14(12)24(15(13)22-23)11-4-2-10(3-5-11)17(18,19)20/h2-8H,1H3,(H,25,26).
What are the key properties of 4-methyl-7-[4-(trifluoromethyl)phenyl]-4,5,7,9-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2,5,9,11-pentaene-11-carboxylic acid?
4-methyl-7-[4-(trifluoromethyl)phenyl]-4,5,7,9-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2,5,9,11-pentaene-11-carboxylic acid has a molecular weight of 360.30 g/mol, XLogP of 3.63, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-7-[4-(trifluoromethyl)phenyl]-4,5,7,9-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2,5,9,11-pentaene-11-carboxylic acid is sourced from PubChem (CID 157037670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).