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

C25H16F3NO2 — CID 4158959

IUPAC17-[2-(trifluoromethyl)phenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
SMILESO=C1C2C3c4ccccc4C(c4ccccc43)C2C(=O)N1c1ccccc1C(F)(F)F
InChIInChI=1S/C25H16F3NO2/c26-25(27,28)17-11-5-6-12-18(17)29-23(30)21-19-13-7-1-2-8-14(13)20(22(21)24(29)31)16-10-4-3-9-15(16)19/h1-12,19-22H
InChIKeyRZUXSIDXSYVQKC-UHFFFAOYSA-N
MW419.40 g/mol
LogP5.10
Rot. Bonds1

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

17-[2-(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 4158959) has the molecular formula C25H16F3NO2 and a molecular weight of 419.40 g/mol. Its IUPAC name is 17-[2-(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 Name17-[2-(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 CID4158959
Molecular FormulaC25H16F3NO2
Molecular Weight419.40 g/mol
Exact Mass419.11
IUPAC Name17-[2-(trifluoromethyl)phenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
SMILESO=C1C2C3c4ccccc4C(c4ccccc43)C2C(=O)N1c1ccccc1C(F)(F)F
InChIInChI=1S/C25H16F3NO2/c26-25(27,28)17-11-5-6-12-18(17)29-23(30)21-19-13-7-1-2-8-14(13)20(22(21)24(29)31)16-10-4-3-9-15(16)19/h1-12,19-22H
InChIKeyRZUXSIDXSYVQKC-UHFFFAOYSA-N
XLogP5.10
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.40
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 17-[2-(trifluoromethyl)phenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 17-[2-(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 17-[2-(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 4158959) is 17-[2-(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 17-[2-(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 17-[2-(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 O=C1C2C3c4ccccc4C(c4ccccc43)C2C(=O)N1c1ccccc1C(F)(F)F.
What is the InChIKey of 17-[2-(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 RZUXSIDXSYVQKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16F3NO2/c26-25(27,28)17-11-5-6-12-18(17)29-23(30)21-19-13-7-1-2-8-14(13)20(22(21)24(29)31)16-10-4-3-9-15(16)19/h1-12,19-22H.
What are the key properties of 17-[2-(trifluoromethyl)phenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
17-[2-(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 419.40 g/mol, XLogP of 5.10, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 17-[2-(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 4158959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).