ditert-butyl 4-chloro-9-oxo-10-(trifluoromethyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-8,12-dicarboxylate

C20H25ClF3N5O5 — CID 170330606

IUPACditert-butyl 4-chloro-9-oxo-10-(trifluoromethyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-8,12-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCN2c3cc(Cl)nnc3N(C(=O)OC(C)(C)C)C(=O)C2(C(F)(F)F)C1
InChIInChI=1S/C20H25ClF3N5O5/c1-17(2,3)33-15(31)27-7-8-28-11-9-12(21)25-26-13(11)29(16(32)34-18(4,5)6)14(30)19(28,10-27)20(22,23)24/h9H,7-8,10H2,1-6H3
InChIKeyCAJLGFPBLPSFBG-UHFFFAOYSA-N
MW507.90 g/mol
LogP3.77
Rot. Bonds

About ditert-butyl 4-chloro-9-oxo-10-(trifluoromethyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-8,12-dicarboxylate

ditert-butyl 4-chloro-9-oxo-10-(trifluoromethyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-8,12-dicarboxylate (PubChem CID 170330606) has the molecular formula C20H25ClF3N5O5 and a molecular weight of 507.90 g/mol. Its IUPAC name is ditert-butyl 4-chloro-9-oxo-10-(trifluoromethyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-8,12-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl 4-chloro-9-oxo-10-(trifluoromethyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-8,12-dicarboxylate
PubChem CID170330606
Molecular FormulaC20H25ClF3N5O5
Molecular Weight507.90 g/mol
Exact Mass507.15
IUPAC Nameditert-butyl 4-chloro-9-oxo-10-(trifluoromethyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-8,12-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCN2c3cc(Cl)nnc3N(C(=O)OC(C)(C)C)C(=O)C2(C(F)(F)F)C1
InChIInChI=1S/C20H25ClF3N5O5/c1-17(2,3)33-15(31)27-7-8-28-11-9-12(21)25-26-13(11)29(16(32)34-18(4,5)6)14(30)19(28,10-27)20(22,23)24/h9H,7-8,10H2,1-6H3
InChIKeyCAJLGFPBLPSFBG-UHFFFAOYSA-N
XLogP3.77
TPSA105.17 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.90
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ditert-butyl 4-chloro-9-oxo-10-(trifluoromethyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-8,12-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ditert-butyl 4-chloro-9-oxo-10-(trifluoromethyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-8,12-dicarboxylate?
The IUPAC name of ditert-butyl 4-chloro-9-oxo-10-(trifluoromethyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-8,12-dicarboxylate (CID 170330606) is ditert-butyl 4-chloro-9-oxo-10-(trifluoromethyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-8,12-dicarboxylate.
What is the SMILES notation for ditert-butyl 4-chloro-9-oxo-10-(trifluoromethyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-8,12-dicarboxylate?
The canonical SMILES for ditert-butyl 4-chloro-9-oxo-10-(trifluoromethyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-8,12-dicarboxylate is CC(C)(C)OC(=O)N1CCN2c3cc(Cl)nnc3N(C(=O)OC(C)(C)C)C(=O)C2(C(F)(F)F)C1.
What is the InChIKey of ditert-butyl 4-chloro-9-oxo-10-(trifluoromethyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-8,12-dicarboxylate?
The InChIKey is CAJLGFPBLPSFBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClF3N5O5/c1-17(2,3)33-15(31)27-7-8-28-11-9-12(21)25-26-13(11)29(16(32)34-18(4,5)6)14(30)19(28,10-27)20(22,23)24/h9H,7-8,10H2,1-6H3.
What are the key properties of ditert-butyl 4-chloro-9-oxo-10-(trifluoromethyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-8,12-dicarboxylate?
ditert-butyl 4-chloro-9-oxo-10-(trifluoromethyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-8,12-dicarboxylate has a molecular weight of 507.90 g/mol, XLogP of 3.77, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 4-chloro-9-oxo-10-(trifluoromethyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-8,12-dicarboxylate is sourced from PubChem (CID 170330606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).