(15S,19S)-1-ethyl-17-[3-(trifluoromethyl)phenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione

C27H20F3NO2 — CID 1275727

About (15S,19S)-1-ethyl-17-[3-(trifluoromethyl)phenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione

(15S,19S)-1-ethyl-17-[3-(trifluoromethyl)phenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (PubChem CID 1275727) has the molecular formula C27H20F3NO2 and a molecular weight of 447.46 g/mol. Its IUPAC name is (15S,19S)-1-ethyl-17-[3-(trifluoromethyl)phenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione.

Molecular Properties

• Compound Name: (15S,19S)-1-ethyl-17-[3-(trifluoromethyl)phenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
• PubChem CID: 1275727
• Molecular Formula: C27H20F3NO2
• Molecular Weight: 447.46 g/mol
• Exact Mass: 447.14
• IUPAC Name: (15S,19S)-1-ethyl-17-[3-(trifluoromethyl)phenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
• SMILES: CCC12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@@H]12
• InChI: InChI=1S/C27H20F3NO2/c1-2-26-19-12-5-3-10-17(19)21(18-11-4-6-13-20(18)26)22-23(26)25(33)31(24(22)32)16-9-7-8-15(14-16)27(28,29)30/h3-14,21-23H,2H2,1H3/t21?,22-,23+,26?/m0/s1
• InChIKey: BAPOTDZZQQEVJN-FGEXJBCWSA-N
• XLogP: 5.67
• TPSA: 37.38 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.46
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (15S,19S)-1-ethyl-17-[3-(trifluoromethyl)phenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?

The IUPAC name of (15S,19S)-1-ethyl-17-[3-(trifluoromethyl)phenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (CID 1275727) is (15S,19S)-1-ethyl-17-[3-(trifluoromethyl)phenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione.

What is the SMILES notation for (15S,19S)-1-ethyl-17-[3-(trifluoromethyl)phenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?

The canonical SMILES for (15S,19S)-1-ethyl-17-[3-(trifluoromethyl)phenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione is CCC12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@@H]12.

What is the InChIKey of (15S,19S)-1-ethyl-17-[3-(trifluoromethyl)phenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?

The InChIKey is BAPOTDZZQQEVJN-FGEXJBCWSA-N. The full InChI is InChI=1S/C27H20F3NO2/c1-2-26-19-12-5-3-10-17(19)21(18-11-4-6-13-20(18)26)22-23(26)25(33)31(24(22)32)16-9-7-8-15(14-16)27(28,29)30/h3-14,21-23H,2H2,1H3/t21?,22-,23+,26?/m0/s1.

What are the key properties of (15S,19S)-1-ethyl-17-[3-(trifluoromethyl)phenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?

(15S,19S)-1-ethyl-17-[3-(trifluoromethyl)phenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione has a molecular weight of 447.46 g/mol, XLogP of 5.67, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (15S,19S)-1-ethyl-17-[3-(trifluoromethyl)phenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione is sourced from PubChem (CID 1275727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).