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

C25H27F3N2O2 — CID 10003579

IUPACtert-butyl (2R,7S)-13-[2-(trifluoromethyl)phenyl]-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),11(15),12-triene-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H]2[C@@H](C1)c1cc(-c3ccccc3C(F)(F)F)cc3c1N2CC3
InChIInChI=1S/C25H27F3N2O2/c1-24(2,3)32-23(31)29-10-9-21-19(14-29)18-13-16(12-15-8-11-30(21)22(15)18)17-6-4-5-7-20(17)25(26,27)28/h4-7,12-13,19,21H,8-11,14H2,1-3H3/t19-,21-/m0/s1
InChIKeyHMYMEHCXKPVODM-FPOVZHCZSA-N
MW444.50 g/mol
LogP5.84
Rot. Bonds1

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

tert-butyl (2R,7S)-13-[2-(trifluoromethyl)phenyl]-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),11(15),12-triene-4-carboxylate (PubChem CID 10003579) has the molecular formula C25H27F3N2O2 and a molecular weight of 444.50 g/mol. Its IUPAC name is tert-butyl (2R,7S)-13-[2-(trifluoromethyl)phenyl]-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),11(15),12-triene-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,7S)-13-[2-(trifluoromethyl)phenyl]-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),11(15),12-triene-4-carboxylate
PubChem CID10003579
Molecular FormulaC25H27F3N2O2
Molecular Weight444.50 g/mol
Exact Mass444.20
IUPAC Nametert-butyl (2R,7S)-13-[2-(trifluoromethyl)phenyl]-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),11(15),12-triene-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H]2[C@@H](C1)c1cc(-c3ccccc3C(F)(F)F)cc3c1N2CC3
InChIInChI=1S/C25H27F3N2O2/c1-24(2,3)32-23(31)29-10-9-21-19(14-29)18-13-16(12-15-8-11-30(21)22(15)18)17-6-4-5-7-20(17)25(26,27)28/h4-7,12-13,19,21H,8-11,14H2,1-3H3/t19-,21-/m0/s1
InChIKeyHMYMEHCXKPVODM-FPOVZHCZSA-N
XLogP5.84
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.50
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,7S)-13-[2-(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 (2R,7S)-13-[2-(trifluoromethyl)phenyl]-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),11(15),12-triene-4-carboxylate (CID 10003579) is tert-butyl (2R,7S)-13-[2-(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 (2R,7S)-13-[2-(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 (2R,7S)-13-[2-(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(-c3ccccc3C(F)(F)F)cc3c1N2CC3.
What is the InChIKey of tert-butyl (2R,7S)-13-[2-(trifluoromethyl)phenyl]-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),11(15),12-triene-4-carboxylate?
The InChIKey is HMYMEHCXKPVODM-FPOVZHCZSA-N. The full InChI is InChI=1S/C25H27F3N2O2/c1-24(2,3)32-23(31)29-10-9-21-19(14-29)18-13-16(12-15-8-11-30(21)22(15)18)17-6-4-5-7-20(17)25(26,27)28/h4-7,12-13,19,21H,8-11,14H2,1-3H3/t19-,21-/m0/s1.
What are the key properties of tert-butyl (2R,7S)-13-[2-(trifluoromethyl)phenyl]-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),11(15),12-triene-4-carboxylate?
tert-butyl (2R,7S)-13-[2-(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 444.50 g/mol, XLogP of 5.84, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,7S)-13-[2-(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 10003579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).