tert-butyl (11S,16R)-3-[2-(trifluoromethyl)phenyl]-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene-14-carboxylate

C27H31F3N2O2 — CID 23541980

IUPACtert-butyl (11S,16R)-3-[2-(trifluoromethyl)phenyl]-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene-14-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H]2[C@@H](C1)c1cc(-c3ccccc3C(F)(F)F)cc3c1N2CCCC3
InChIInChI=1S/C27H31F3N2O2/c1-26(2,3)34-25(33)31-13-11-23-21(16-31)20-15-18(14-17-8-6-7-12-32(23)24(17)20)19-9-4-5-10-22(19)27(28,29)30/h4-5,9-10,14-15,21,23H,6-8,11-13,16H2,1-3H3/t21-,23-/m0/s1
InChIKeyVGXDFWHYHJFRDG-GMAHTHKFSA-N
MW472.55 g/mol
LogP6.62
Rot. Bonds1

About tert-butyl (11S,16R)-3-[2-(trifluoromethyl)phenyl]-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene-14-carboxylate

tert-butyl (11S,16R)-3-[2-(trifluoromethyl)phenyl]-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene-14-carboxylate (PubChem CID 23541980) has the molecular formula C27H31F3N2O2 and a molecular weight of 472.55 g/mol. Its IUPAC name is tert-butyl (11S,16R)-3-[2-(trifluoromethyl)phenyl]-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene-14-carboxylate.

Molecular Properties

Compound Nametert-butyl (11S,16R)-3-[2-(trifluoromethyl)phenyl]-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene-14-carboxylate
PubChem CID23541980
Molecular FormulaC27H31F3N2O2
Molecular Weight472.55 g/mol
Exact Mass472.23
IUPAC Nametert-butyl (11S,16R)-3-[2-(trifluoromethyl)phenyl]-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene-14-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H]2[C@@H](C1)c1cc(-c3ccccc3C(F)(F)F)cc3c1N2CCCC3
InChIInChI=1S/C27H31F3N2O2/c1-26(2,3)34-25(33)31-13-11-23-21(16-31)20-15-18(14-17-8-6-7-12-32(23)24(17)20)19-9-4-5-10-22(19)27(28,29)30/h4-5,9-10,14-15,21,23H,6-8,11-13,16H2,1-3H3/t21-,23-/m0/s1
InChIKeyVGXDFWHYHJFRDG-GMAHTHKFSA-N
XLogP6.62
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.55
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl (11S,16R)-3-[2-(trifluoromethyl)phenyl]-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene-14-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (11S,16R)-3-[2-(trifluoromethyl)phenyl]-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene-14-carboxylate?
The IUPAC name of tert-butyl (11S,16R)-3-[2-(trifluoromethyl)phenyl]-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene-14-carboxylate (CID 23541980) is tert-butyl (11S,16R)-3-[2-(trifluoromethyl)phenyl]-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene-14-carboxylate.
What is the SMILES notation for tert-butyl (11S,16R)-3-[2-(trifluoromethyl)phenyl]-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene-14-carboxylate?
The canonical SMILES for tert-butyl (11S,16R)-3-[2-(trifluoromethyl)phenyl]-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene-14-carboxylate is CC(C)(C)OC(=O)N1CC[C@H]2[C@@H](C1)c1cc(-c3ccccc3C(F)(F)F)cc3c1N2CCCC3.
What is the InChIKey of tert-butyl (11S,16R)-3-[2-(trifluoromethyl)phenyl]-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene-14-carboxylate?
The InChIKey is VGXDFWHYHJFRDG-GMAHTHKFSA-N. The full InChI is InChI=1S/C27H31F3N2O2/c1-26(2,3)34-25(33)31-13-11-23-21(16-31)20-15-18(14-17-8-6-7-12-32(23)24(17)20)19-9-4-5-10-22(19)27(28,29)30/h4-5,9-10,14-15,21,23H,6-8,11-13,16H2,1-3H3/t21-,23-/m0/s1.
What are the key properties of tert-butyl (11S,16R)-3-[2-(trifluoromethyl)phenyl]-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene-14-carboxylate?
tert-butyl (11S,16R)-3-[2-(trifluoromethyl)phenyl]-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene-14-carboxylate has a molecular weight of 472.55 g/mol, XLogP of 6.62, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (11S,16R)-3-[2-(trifluoromethyl)phenyl]-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene-14-carboxylate is sourced from PubChem (CID 23541980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).