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

C26H16F3NO4 — CID 3259360

IUPAC16,18-dioxo-17-[2-(trifluoromethyl)phenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carboxylic acid
SMILESO=C1C2C3c4ccccc4C(C(=O)O)(c4ccccc43)C2C(=O)N1c1ccccc1C(F)(F)F
InChIInChI=1S/C26H16F3NO4/c27-26(28,29)17-11-5-6-12-18(17)30-22(31)20-19-13-7-1-3-9-15(13)25(24(33)34,21(20)23(30)32)16-10-4-2-8-14(16)19/h1-12,19-21H,(H,33,34)
InChIKeyOEAHIKCOWVCENW-UHFFFAOYSA-N
MW463.41 g/mol
LogP4.34
Rot. Bonds2

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

16,18-dioxo-17-[2-(trifluoromethyl)phenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carboxylic acid (PubChem CID 3259360) has the molecular formula C26H16F3NO4 and a molecular weight of 463.41 g/mol. Its IUPAC name is 16,18-dioxo-17-[2-(trifluoromethyl)phenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carboxylic acid.

Molecular Properties

Compound Name16,18-dioxo-17-[2-(trifluoromethyl)phenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carboxylic acid
PubChem CID3259360
Molecular FormulaC26H16F3NO4
Molecular Weight463.41 g/mol
Exact Mass463.10
IUPAC Name16,18-dioxo-17-[2-(trifluoromethyl)phenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carboxylic acid
SMILESO=C1C2C3c4ccccc4C(C(=O)O)(c4ccccc43)C2C(=O)N1c1ccccc1C(F)(F)F
InChIInChI=1S/C26H16F3NO4/c27-26(28,29)17-11-5-6-12-18(17)30-22(31)20-19-13-7-1-3-9-15(13)25(24(33)34,21(20)23(30)32)16-10-4-2-8-14(16)19/h1-12,19-21H,(H,33,34)
InChIKeyOEAHIKCOWVCENW-UHFFFAOYSA-N
XLogP4.34
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.41
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 16,18-dioxo-17-[2-(trifluoromethyl)phenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 16,18-dioxo-17-[2-(trifluoromethyl)phenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carboxylic acid?
The IUPAC name of 16,18-dioxo-17-[2-(trifluoromethyl)phenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carboxylic acid (CID 3259360) is 16,18-dioxo-17-[2-(trifluoromethyl)phenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carboxylic acid.
What is the SMILES notation for 16,18-dioxo-17-[2-(trifluoromethyl)phenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carboxylic acid?
The canonical SMILES for 16,18-dioxo-17-[2-(trifluoromethyl)phenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carboxylic acid is O=C1C2C3c4ccccc4C(C(=O)O)(c4ccccc43)C2C(=O)N1c1ccccc1C(F)(F)F.
What is the InChIKey of 16,18-dioxo-17-[2-(trifluoromethyl)phenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carboxylic acid?
The InChIKey is OEAHIKCOWVCENW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16F3NO4/c27-26(28,29)17-11-5-6-12-18(17)30-22(31)20-19-13-7-1-3-9-15(13)25(24(33)34,21(20)23(30)32)16-10-4-2-8-14(16)19/h1-12,19-21H,(H,33,34).
What are the key properties of 16,18-dioxo-17-[2-(trifluoromethyl)phenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carboxylic acid?
16,18-dioxo-17-[2-(trifluoromethyl)phenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carboxylic acid has a molecular weight of 463.41 g/mol, XLogP of 4.34, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 16,18-dioxo-17-[2-(trifluoromethyl)phenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carboxylic acid is sourced from PubChem (CID 3259360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).