methyl 11-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate

C19H12ClF3N4O3 — CID 56922247

IUPACmethyl 11-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate
SMILESCOC(=O)c1c(C)nn2c1ncc1c(=O)n(-c3ccc(C(F)(F)F)c(Cl)c3)ccc12
InChIInChI=1S/C19H12ClF3N4O3/c1-9-15(18(29)30-2)16-24-8-11-14(27(16)25-9)5-6-26(17(11)28)10-3-4-12(13(20)7-10)19(21,22)23/h3-8H,1-2H3
InChIKeyRJLRVEJZZVFSRR-UHFFFAOYSA-N
MW436.78 g/mol
LogP3.80
Rot. Bonds2

About methyl 11-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate

methyl 11-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate (PubChem CID 56922247) has the molecular formula C19H12ClF3N4O3 and a molecular weight of 436.78 g/mol. Its IUPAC name is methyl 11-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate.

Molecular Properties

Compound Namemethyl 11-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate
PubChem CID56922247
Molecular FormulaC19H12ClF3N4O3
Molecular Weight436.78 g/mol
Exact Mass436.06
IUPAC Namemethyl 11-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate
SMILESCOC(=O)c1c(C)nn2c1ncc1c(=O)n(-c3ccc(C(F)(F)F)c(Cl)c3)ccc12
InChIInChI=1S/C19H12ClF3N4O3/c1-9-15(18(29)30-2)16-24-8-11-14(27(16)25-9)5-6-26(17(11)28)10-3-4-12(13(20)7-10)19(21,22)23/h3-8H,1-2H3
InChIKeyRJLRVEJZZVFSRR-UHFFFAOYSA-N
XLogP3.80
TPSA78.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.78
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 11-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 11-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate?
The IUPAC name of methyl 11-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate (CID 56922247) is methyl 11-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate.
What is the SMILES notation for methyl 11-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate?
The canonical SMILES for methyl 11-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate is COC(=O)c1c(C)nn2c1ncc1c(=O)n(-c3ccc(C(F)(F)F)c(Cl)c3)ccc12.
What is the InChIKey of methyl 11-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate?
The InChIKey is RJLRVEJZZVFSRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClF3N4O3/c1-9-15(18(29)30-2)16-24-8-11-14(27(16)25-9)5-6-26(17(11)28)10-3-4-12(13(20)7-10)19(21,22)23/h3-8H,1-2H3.
What are the key properties of methyl 11-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate?
methyl 11-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate has a molecular weight of 436.78 g/mol, XLogP of 3.80, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 11-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate is sourced from PubChem (CID 56922247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).