1-(1-hydroxyethyl)-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

C27H20F3NO3 — CID 2873098

IUPAC1-(1-hydroxyethyl)-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
SMILESCC(O)C12c3ccccc3C(c3ccccc31)C1C(=O)N(c3ccccc3C(F)(F)F)C(=O)C12
InChIInChI=1S/C27H20F3NO3/c1-14(32)26-17-10-4-2-8-15(17)21(16-9-3-5-11-18(16)26)22-23(26)25(34)31(24(22)33)20-13-7-6-12-19(20)27(28,29)30/h2-14,21-23,32H,1H3
InChIKeyBWPWEBDBEVUZJT-UHFFFAOYSA-N
MW463.46 g/mol
LogP4.64
Rot. Bonds2

About 1-(1-hydroxyethyl)-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

1-(1-hydroxyethyl)-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 2873098) has the molecular formula C27H20F3NO3 and a molecular weight of 463.46 g/mol. Its IUPAC name is 1-(1-hydroxyethyl)-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 Name1-(1-hydroxyethyl)-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 CID2873098
Molecular FormulaC27H20F3NO3
Molecular Weight463.46 g/mol
Exact Mass463.14
IUPAC Name1-(1-hydroxyethyl)-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
SMILESCC(O)C12c3ccccc3C(c3ccccc31)C1C(=O)N(c3ccccc3C(F)(F)F)C(=O)C12
InChIInChI=1S/C27H20F3NO3/c1-14(32)26-17-10-4-2-8-15(17)21(16-9-3-5-11-18(16)26)22-23(26)25(34)31(24(22)33)20-13-7-6-12-19(20)27(28,29)30/h2-14,21-23,32H,1H3
InChIKeyBWPWEBDBEVUZJT-UHFFFAOYSA-N
XLogP4.64
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.46
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(1-hydroxyethyl)-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 1-(1-hydroxyethyl)-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 1-(1-hydroxyethyl)-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 2873098) is 1-(1-hydroxyethyl)-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 1-(1-hydroxyethyl)-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 1-(1-hydroxyethyl)-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 CC(O)C12c3ccccc3C(c3ccccc31)C1C(=O)N(c3ccccc3C(F)(F)F)C(=O)C12.
What is the InChIKey of 1-(1-hydroxyethyl)-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 BWPWEBDBEVUZJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F3NO3/c1-14(32)26-17-10-4-2-8-15(17)21(16-9-3-5-11-18(16)26)22-23(26)25(34)31(24(22)33)20-13-7-6-12-19(20)27(28,29)30/h2-14,21-23,32H,1H3.
What are the key properties of 1-(1-hydroxyethyl)-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?
1-(1-hydroxyethyl)-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 463.46 g/mol, XLogP of 4.64, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-hydroxyethyl)-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 2873098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).