1-(hydroxymethyl)-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

C26H18F3NO3 — CID 134949177

IUPAC1-(hydroxymethyl)-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(CO)(c4ccccc43)C2C(=O)N1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C26H18F3NO3/c27-26(28,29)14-9-11-15(12-10-14)30-23(32)21-20-16-5-1-3-7-18(16)25(13-31,22(21)24(30)33)19-8-4-2-6-17(19)20/h1-12,20-22,31H,13H2
InChIKeyCOZSUVMQEVKKDB-UHFFFAOYSA-N
MW449.43 g/mol
LogP4.25
Rot. Bonds2

About 1-(hydroxymethyl)-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-(hydroxymethyl)-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 134949177) has the molecular formula C26H18F3NO3 and a molecular weight of 449.43 g/mol. Its IUPAC name is 1-(hydroxymethyl)-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-(hydroxymethyl)-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 CID134949177
Molecular FormulaC26H18F3NO3
Molecular Weight449.43 g/mol
Exact Mass449.12
IUPAC Name1-(hydroxymethyl)-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(CO)(c4ccccc43)C2C(=O)N1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C26H18F3NO3/c27-26(28,29)14-9-11-15(12-10-14)30-23(32)21-20-16-5-1-3-7-18(16)25(13-31,22(21)24(30)33)19-8-4-2-6-17(19)20/h1-12,20-22,31H,13H2
InChIKeyCOZSUVMQEVKKDB-UHFFFAOYSA-N
XLogP4.25
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.43
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(hydroxymethyl)-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-(hydroxymethyl)-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-(hydroxymethyl)-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 134949177) is 1-(hydroxymethyl)-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-(hydroxymethyl)-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-(hydroxymethyl)-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(CO)(c4ccccc43)C2C(=O)N1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-(hydroxymethyl)-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 COZSUVMQEVKKDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18F3NO3/c27-26(28,29)14-9-11-15(12-10-14)30-23(32)21-20-16-5-1-3-7-18(16)25(13-31,22(21)24(30)33)19-8-4-2-6-17(19)20/h1-12,20-22,31H,13H2.
What are the key properties of 1-(hydroxymethyl)-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-(hydroxymethyl)-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 449.43 g/mol, XLogP of 4.25, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(hydroxymethyl)-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 134949177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).