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

C19H12ClF3N4O2 — CID 19916289

IUPACmethyl 4-(4-chlorophenyl)-13-methyl-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylate
SMILESCOC(=O)c1cc(-c2ccc(Cl)cc2)nc2c3c(C)cc(C(F)(F)F)nc3nn12
InChIInChI=1S/C19H12ClF3N4O2/c1-9-7-14(19(21,22)23)25-16-15(9)17-24-12(10-3-5-11(20)6-4-10)8-13(18(28)29-2)27(17)26-16/h3-8H,1-2H3
InChIKeyDIHIXZDCQDUVRB-UHFFFAOYSA-N
MW420.78 g/mol
LogP4.71
Rot. Bonds2

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

methyl 4-(4-chlorophenyl)-13-methyl-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylate (PubChem CID 19916289) has the molecular formula C19H12ClF3N4O2 and a molecular weight of 420.78 g/mol. Its IUPAC name is methyl 4-(4-chlorophenyl)-13-methyl-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-chlorophenyl)-13-methyl-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylate
PubChem CID19916289
Molecular FormulaC19H12ClF3N4O2
Molecular Weight420.78 g/mol
Exact Mass420.06
IUPAC Namemethyl 4-(4-chlorophenyl)-13-methyl-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylate
SMILESCOC(=O)c1cc(-c2ccc(Cl)cc2)nc2c3c(C)cc(C(F)(F)F)nc3nn12
InChIInChI=1S/C19H12ClF3N4O2/c1-9-7-14(19(21,22)23)25-16-15(9)17-24-12(10-3-5-11(20)6-4-10)8-13(18(28)29-2)27(17)26-16/h3-8H,1-2H3
InChIKeyDIHIXZDCQDUVRB-UHFFFAOYSA-N
XLogP4.71
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.78
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 4-(4-chlorophenyl)-13-methyl-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-chlorophenyl)-13-methyl-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylate?
The IUPAC name of methyl 4-(4-chlorophenyl)-13-methyl-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylate (CID 19916289) is methyl 4-(4-chlorophenyl)-13-methyl-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylate.
What is the SMILES notation for methyl 4-(4-chlorophenyl)-13-methyl-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylate?
The canonical SMILES for methyl 4-(4-chlorophenyl)-13-methyl-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylate is COC(=O)c1cc(-c2ccc(Cl)cc2)nc2c3c(C)cc(C(F)(F)F)nc3nn12.
What is the InChIKey of methyl 4-(4-chlorophenyl)-13-methyl-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylate?
The InChIKey is DIHIXZDCQDUVRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClF3N4O2/c1-9-7-14(19(21,22)23)25-16-15(9)17-24-12(10-3-5-11(20)6-4-10)8-13(18(28)29-2)27(17)26-16/h3-8H,1-2H3.
What are the key properties of methyl 4-(4-chlorophenyl)-13-methyl-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylate?
methyl 4-(4-chlorophenyl)-13-methyl-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylate has a molecular weight of 420.78 g/mol, XLogP of 4.71, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-chlorophenyl)-13-methyl-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylate is sourced from PubChem (CID 19916289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).