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

C25H16F3NO3 — CID 85226519

IUPAC1-hydroxy-17-[4-(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(O)(c4ccccc43)C2C(=O)N1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H16F3NO3/c26-25(27,28)13-9-11-14(12-10-13)29-22(30)20-19-15-5-1-3-7-17(15)24(32,21(20)23(29)31)18-8-4-2-6-16(18)19/h1-12,19-21,32H
InChIKeyPLUFDMRJNICDHO-UHFFFAOYSA-N
MW435.40 g/mol
LogP4.21
Rot. Bonds1

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

1-hydroxy-17-[4-(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 85226519) has the molecular formula C25H16F3NO3 and a molecular weight of 435.40 g/mol. Its IUPAC name is 1-hydroxy-17-[4-(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 Name1-hydroxy-17-[4-(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 CID85226519
Molecular FormulaC25H16F3NO3
Molecular Weight435.40 g/mol
Exact Mass435.11
IUPAC Name1-hydroxy-17-[4-(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(O)(c4ccccc43)C2C(=O)N1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H16F3NO3/c26-25(27,28)13-9-11-14(12-10-13)29-22(30)20-19-15-5-1-3-7-17(15)24(32,21(20)23(29)31)18-8-4-2-6-16(18)19/h1-12,19-21,32H
InChIKeyPLUFDMRJNICDHO-UHFFFAOYSA-N
XLogP4.21
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.40
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-hydroxy-17-[4-(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 1-hydroxy-17-[4-(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 1-hydroxy-17-[4-(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 85226519) is 1-hydroxy-17-[4-(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 1-hydroxy-17-[4-(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 1-hydroxy-17-[4-(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(O)(c4ccccc43)C2C(=O)N1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-hydroxy-17-[4-(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 PLUFDMRJNICDHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16F3NO3/c26-25(27,28)13-9-11-14(12-10-13)29-22(30)20-19-15-5-1-3-7-17(15)24(32,21(20)23(29)31)18-8-4-2-6-16(18)19/h1-12,19-21,32H.
What are the key properties of 1-hydroxy-17-[4-(trifluoromethyl)phenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
1-hydroxy-17-[4-(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 435.40 g/mol, XLogP of 4.21, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-17-[4-(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 85226519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).