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

C20H12ClF3N4O2 — CID 19916110

IUPAC4-(4-chlorophenyl)-13-cyclopropyl-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylic acid
SMILESO=C(O)c1cc(-c2ccc(Cl)cc2)nc2c3c(C4CC4)cc(C(F)(F)F)nc3nn12
InChIInChI=1S/C20H12ClF3N4O2/c21-11-5-3-10(4-6-11)13-8-14(19(29)30)28-18(25-13)16-12(9-1-2-9)7-15(20(22,23)24)26-17(16)27-28/h3-9H,1-2H2,(H,29,30)
InChIKeyHEORIOPLRHHWTO-UHFFFAOYSA-N
MW432.79 g/mol
LogP5.19
Rot. Bonds3

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

4-(4-chlorophenyl)-13-cyclopropyl-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 19916110) has the molecular formula C20H12ClF3N4O2 and a molecular weight of 432.79 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-13-cyclopropyl-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 Name4-(4-chlorophenyl)-13-cyclopropyl-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylic acid
PubChem CID19916110
Molecular FormulaC20H12ClF3N4O2
Molecular Weight432.79 g/mol
Exact Mass432.06
IUPAC Name4-(4-chlorophenyl)-13-cyclopropyl-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylic acid
SMILESO=C(O)c1cc(-c2ccc(Cl)cc2)nc2c3c(C4CC4)cc(C(F)(F)F)nc3nn12
InChIInChI=1S/C20H12ClF3N4O2/c21-11-5-3-10(4-6-11)13-8-14(19(29)30)28-18(25-13)16-12(9-1-2-9)7-15(20(22,23)24)26-17(16)27-28/h3-9H,1-2H2,(H,29,30)
InChIKeyHEORIOPLRHHWTO-UHFFFAOYSA-N
XLogP5.19
TPSA80.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.79
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-(4-chlorophenyl)-13-cyclopropyl-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 4-(4-chlorophenyl)-13-cyclopropyl-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 4-(4-chlorophenyl)-13-cyclopropyl-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylic acid (CID 19916110) is 4-(4-chlorophenyl)-13-cyclopropyl-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 4-(4-chlorophenyl)-13-cyclopropyl-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 4-(4-chlorophenyl)-13-cyclopropyl-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylic acid is O=C(O)c1cc(-c2ccc(Cl)cc2)nc2c3c(C4CC4)cc(C(F)(F)F)nc3nn12.
What is the InChIKey of 4-(4-chlorophenyl)-13-cyclopropyl-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 HEORIOPLRHHWTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12ClF3N4O2/c21-11-5-3-10(4-6-11)13-8-14(19(29)30)28-18(25-13)16-12(9-1-2-9)7-15(20(22,23)24)26-17(16)27-28/h3-9H,1-2H2,(H,29,30).
What are the key properties of 4-(4-chlorophenyl)-13-cyclopropyl-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylic acid?
4-(4-chlorophenyl)-13-cyclopropyl-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 432.79 g/mol, XLogP of 5.19, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-13-cyclopropyl-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 19916110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).