methyl 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-carboxylate

C21H14ClF3N4O2 — CID 19916097

IUPACmethyl 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-carboxylate
SMILESCOC(=O)c1cc(-c2ccc(Cl)cc2)nc2c3c(C4CC4)cc(C(F)(F)F)nc3nn12
InChIInChI=1S/C21H14ClF3N4O2/c1-31-20(30)15-9-14(11-4-6-12(22)7-5-11)26-19-17-13(10-2-3-10)8-16(21(23,24)25)27-18(17)28-29(15)19/h4-10H,2-3H2,1H3
InChIKeyRSTRJQCUULJKKI-UHFFFAOYSA-N
MW446.82 g/mol
LogP5.28
Rot. Bonds3

About methyl 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-carboxylate

methyl 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-carboxylate (PubChem CID 19916097) has the molecular formula C21H14ClF3N4O2 and a molecular weight of 446.82 g/mol. Its IUPAC name is methyl 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-carboxylate.

Molecular Properties

Compound Namemethyl 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-carboxylate
PubChem CID19916097
Molecular FormulaC21H14ClF3N4O2
Molecular Weight446.82 g/mol
Exact Mass446.08
IUPAC Namemethyl 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-carboxylate
SMILESCOC(=O)c1cc(-c2ccc(Cl)cc2)nc2c3c(C4CC4)cc(C(F)(F)F)nc3nn12
InChIInChI=1S/C21H14ClF3N4O2/c1-31-20(30)15-9-14(11-4-6-12(22)7-5-11)26-19-17-13(10-2-3-10)8-16(21(23,24)25)27-18(17)28-29(15)19/h4-10H,2-3H2,1H3
InChIKeyRSTRJQCUULJKKI-UHFFFAOYSA-N
XLogP5.28
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.82
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 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-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 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-carboxylate?
The IUPAC name of methyl 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-carboxylate (CID 19916097) is methyl 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-carboxylate.
What is the SMILES notation for methyl 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-carboxylate?
The canonical SMILES for methyl 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-carboxylate is COC(=O)c1cc(-c2ccc(Cl)cc2)nc2c3c(C4CC4)cc(C(F)(F)F)nc3nn12.
What is the InChIKey of methyl 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-carboxylate?
The InChIKey is RSTRJQCUULJKKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClF3N4O2/c1-31-20(30)15-9-14(11-4-6-12(22)7-5-11)26-19-17-13(10-2-3-10)8-16(21(23,24)25)27-18(17)28-29(15)19/h4-10H,2-3H2,1H3.
What are the key properties of methyl 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-carboxylate?
methyl 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-carboxylate has a molecular weight of 446.82 g/mol, XLogP of 5.28, 3 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-cyclopropyl-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 19916097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).