(11S)-11-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-11-phenyl-1,4-diazabicyclo[6.3.1]dodec-7-en-3-one

C27H28F6N2O2 — CID 143245379

About (11S)-11-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-11-phenyl-1,4-diazabicyclo[6.3.1]dodec-7-en-3-one

(11S)-11-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-11-phenyl-1,4-diazabicyclo[6.3.1]dodec-7-en-3-one (PubChem CID 143245379) has the molecular formula C27H28F6N2O2 and a molecular weight of 526.52 g/mol. Its IUPAC name is (11S)-11-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-11-phenyl-1,4-diazabicyclo[6.3.1]dodec-7-en-3-one.

Molecular Properties

• Compound Name: (11S)-11-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-11-phenyl-1,4-diazabicyclo[6.3.1]dodec-7-en-3-one
• PubChem CID: 143245379
• Molecular Formula: C27H28F6N2O2
• Molecular Weight: 526.52 g/mol
• Exact Mass: 526.21
• IUPAC Name: (11S)-11-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-11-phenyl-1,4-diazabicyclo[6.3.1]dodec-7-en-3-one
• SMILES: CC(OC[C@@]1(c2ccccc2)CCC2=CCCNC(=O)CN1C2)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C27H28F6N2O2/c1-18(20-12-22(26(28,29)30)14-23(13-20)27(31,32)33)37-17-25(21-7-3-2-4-8-21)10-9-19-6-5-11-34-24(36)16-35(25)15-19/h2-4,6-8,12-14,18H,5,9-11,15-17H2,1H3,(H,34,36)/t18?,25-/m1/s1
• InChIKey: SBDABDALBBORFB-IXXGTQFESA-N
• XLogP: 6.24
• TPSA: 41.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.52
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (11S)-11-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-11-phenyl-1,4-diazabicyclo[6.3.1]dodec-7-en-3-one?

The IUPAC name of (11S)-11-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-11-phenyl-1,4-diazabicyclo[6.3.1]dodec-7-en-3-one (CID 143245379) is (11S)-11-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-11-phenyl-1,4-diazabicyclo[6.3.1]dodec-7-en-3-one.

What is the SMILES notation for (11S)-11-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-11-phenyl-1,4-diazabicyclo[6.3.1]dodec-7-en-3-one?

The canonical SMILES for (11S)-11-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-11-phenyl-1,4-diazabicyclo[6.3.1]dodec-7-en-3-one is CC(OC[C@@]1(c2ccccc2)CCC2=CCCNC(=O)CN1C2)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of (11S)-11-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-11-phenyl-1,4-diazabicyclo[6.3.1]dodec-7-en-3-one?

The InChIKey is SBDABDALBBORFB-IXXGTQFESA-N. The full InChI is InChI=1S/C27H28F6N2O2/c1-18(20-12-22(26(28,29)30)14-23(13-20)27(31,32)33)37-17-25(21-7-3-2-4-8-21)10-9-19-6-5-11-34-24(36)16-35(25)15-19/h2-4,6-8,12-14,18H,5,9-11,15-17H2,1H3,(H,34,36)/t18?,25-/m1/s1.

What are the key properties of (11S)-11-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-11-phenyl-1,4-diazabicyclo[6.3.1]dodec-7-en-3-one?

(11S)-11-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-11-phenyl-1,4-diazabicyclo[6.3.1]dodec-7-en-3-one has a molecular weight of 526.52 g/mol, XLogP of 6.24, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (11S)-11-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-11-phenyl-1,4-diazabicyclo[6.3.1]dodec-7-en-3-one is sourced from PubChem (CID 143245379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).