tert-butyl (2S,7R)-13-[2-chloro-4-(trifluoromethyl)phenyl]-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),11(15),12-triene-4-carboxylate

C25H26ClF3N2O2 — CID 23541925

About tert-butyl (2S,7R)-13-[2-chloro-4-(trifluoromethyl)phenyl]-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),11(15),12-triene-4-carboxylate

tert-butyl (2S,7R)-13-[2-chloro-4-(trifluoromethyl)phenyl]-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),11(15),12-triene-4-carboxylate (PubChem CID 23541925) has the molecular formula C25H26ClF3N2O2 and a molecular weight of 478.94 g/mol. Its IUPAC name is tert-butyl (2S,7R)-13-[2-chloro-4-(trifluoromethyl)phenyl]-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),11(15),12-triene-4-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S,7R)-13-[2-chloro-4-(trifluoromethyl)phenyl]-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),11(15),12-triene-4-carboxylate
• PubChem CID: 23541925
• Molecular Formula: C25H26ClF3N2O2
• Molecular Weight: 478.94 g/mol
• Exact Mass: 478.16
• IUPAC Name: tert-butyl (2S,7R)-13-[2-chloro-4-(trifluoromethyl)phenyl]-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),11(15),12-triene-4-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC[C@@H]2[C@H](C1)c1cc(-c3ccc(C(F)(F)F)cc3Cl)cc3c1N2CC3
• InChI: InChI=1S/C25H26ClF3N2O2/c1-24(2,3)33-23(32)30-8-7-21-19(13-30)18-11-15(10-14-6-9-31(21)22(14)18)17-5-4-16(12-20(17)26)25(27,28)29/h4-5,10-12,19,21H,6-9,13H2,1-3H3/t19-,21-/m1/s1
• InChIKey: FLOZOCFABOENFV-TZIWHRDSSA-N
• XLogP: 6.49
• TPSA: 32.78 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.94
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,7R)-13-[2-chloro-4-(trifluoromethyl)phenyl]-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),11(15),12-triene-4-carboxylate?

The IUPAC name of tert-butyl (2S,7R)-13-[2-chloro-4-(trifluoromethyl)phenyl]-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),11(15),12-triene-4-carboxylate (CID 23541925) is tert-butyl (2S,7R)-13-[2-chloro-4-(trifluoromethyl)phenyl]-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),11(15),12-triene-4-carboxylate.

What is the SMILES notation for tert-butyl (2S,7R)-13-[2-chloro-4-(trifluoromethyl)phenyl]-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),11(15),12-triene-4-carboxylate?

The canonical SMILES for tert-butyl (2S,7R)-13-[2-chloro-4-(trifluoromethyl)phenyl]-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),11(15),12-triene-4-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H]2[C@H](C1)c1cc(-c3ccc(C(F)(F)F)cc3Cl)cc3c1N2CC3.

What is the InChIKey of tert-butyl (2S,7R)-13-[2-chloro-4-(trifluoromethyl)phenyl]-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),11(15),12-triene-4-carboxylate?

The InChIKey is FLOZOCFABOENFV-TZIWHRDSSA-N. The full InChI is InChI=1S/C25H26ClF3N2O2/c1-24(2,3)33-23(32)30-8-7-21-19(13-30)18-11-15(10-14-6-9-31(21)22(14)18)17-5-4-16(12-20(17)26)25(27,28)29/h4-5,10-12,19,21H,6-9,13H2,1-3H3/t19-,21-/m1/s1.

What are the key properties of tert-butyl (2S,7R)-13-[2-chloro-4-(trifluoromethyl)phenyl]-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),11(15),12-triene-4-carboxylate?

tert-butyl (2S,7R)-13-[2-chloro-4-(trifluoromethyl)phenyl]-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),11(15),12-triene-4-carboxylate has a molecular weight of 478.94 g/mol, XLogP of 6.49, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,7R)-13-[2-chloro-4-(trifluoromethyl)phenyl]-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),11(15),12-triene-4-carboxylate is sourced from PubChem (CID 23541925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).