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

C16H12ClF3N4O2 — CID 29091568

IUPACmethyl 5-chloro-4-cyclopropyl-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)c1c(Cl)c(C2CC2)nc2c3c(C)cc(C(F)(F)F)nc3nn12
InChIInChI=1S/C16H12ClF3N4O2/c1-6-5-8(16(18,19)20)21-13-9(6)14-22-11(7-3-4-7)10(17)12(15(25)26-2)24(14)23-13/h5,7H,3-4H2,1-2H3
InChIKeyNZXLZIGIGYLAFT-UHFFFAOYSA-N
MW384.75 g/mol
LogP3.92
Rot. Bonds2

About methyl 5-chloro-4-cyclopropyl-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 5-chloro-4-cyclopropyl-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 29091568) has the molecular formula C16H12ClF3N4O2 and a molecular weight of 384.75 g/mol. Its IUPAC name is methyl 5-chloro-4-cyclopropyl-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 5-chloro-4-cyclopropyl-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 CID29091568
Molecular FormulaC16H12ClF3N4O2
Molecular Weight384.75 g/mol
Exact Mass384.06
IUPAC Namemethyl 5-chloro-4-cyclopropyl-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)c1c(Cl)c(C2CC2)nc2c3c(C)cc(C(F)(F)F)nc3nn12
InChIInChI=1S/C16H12ClF3N4O2/c1-6-5-8(16(18,19)20)21-13-9(6)14-22-11(7-3-4-7)10(17)12(15(25)26-2)24(14)23-13/h5,7H,3-4H2,1-2H3
InChIKeyNZXLZIGIGYLAFT-UHFFFAOYSA-N
XLogP3.92
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.75
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 5-chloro-4-cyclopropyl-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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Related Compounds

methyl 4,13-dimethyl-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylate
CID 29096465
methyl 6-chloro-5-cyclopropyl-2-methylpyrazolo[1,5-a]pyrimidine-7-carboxylate
CID 19916140
methyl 4-(1-ethylpyrazol-3-yl)-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 19916221
methyl 13-cyclopropyl-4-phenyl-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylate
CID 19916270
methyl 4-(1-ethyl-3,5-dimethylpyrazol-4-yl)-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 29091010
methyl 13-cyclopropyl-4-(2-fluorophenyl)-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylate
CID 19916172
4,13-dicyclopropyl-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylic acid
CID 29096469
4-(1,3-dimethylpyrazol-4-yl)-13-methyl-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylic acid
CID 19916287
2-cyclopropyl-6-(trifluoromethyl)pyridine-4-carboxylic acid;methyl 2-cyclopropyl-6-(trifluoromethyl)pyridine-4-carboxylate
CID 162153894
2-cyclopropyl-4-methyl-6-(trifluoromethyl)pyridin-3-amine
CID 139563775
3-[[5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-4-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
CID 19451313
methyl 6-cyclopropyl-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylate
CID 67085560

Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-4-cyclopropyl-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 5-chloro-4-cyclopropyl-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 29091568) is methyl 5-chloro-4-cyclopropyl-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 5-chloro-4-cyclopropyl-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 5-chloro-4-cyclopropyl-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)c1c(Cl)c(C2CC2)nc2c3c(C)cc(C(F)(F)F)nc3nn12.
What is the InChIKey of methyl 5-chloro-4-cyclopropyl-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 NZXLZIGIGYLAFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClF3N4O2/c1-6-5-8(16(18,19)20)21-13-9(6)14-22-11(7-3-4-7)10(17)12(15(25)26-2)24(14)23-13/h5,7H,3-4H2,1-2H3.
What are the key properties of methyl 5-chloro-4-cyclopropyl-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 5-chloro-4-cyclopropyl-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 384.75 g/mol, XLogP of 3.92, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chloro-4-cyclopropyl-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 29091568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).