1,3,13-trihydroxy-17-[4-(trifluoromethyl)phenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9(14),10,12-hexaene-16,18-dione

C25H16F3NO5 — CID 139259257

IUPAC1,3,13-trihydroxy-17-[4-(trifluoromethyl)phenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9(14),10,12-hexaene-16,18-dione
SMILESO=C1C2C3c4cccc(O)c4C(O)(c4c(O)cccc43)C2C(=O)N1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H16F3NO5/c26-25(27,28)11-7-9-12(10-8-11)29-22(32)18-17-13-3-1-5-15(30)19(13)24(34,21(18)23(29)33)20-14(17)4-2-6-16(20)31/h1-10,17-18,21,30-31,34H
InChIKeyIGMRRIZZRILBGB-UHFFFAOYSA-N
MW467.40 g/mol
LogP3.62
Rot. Bonds1

About 1,3,13-trihydroxy-17-[4-(trifluoromethyl)phenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9(14),10,12-hexaene-16,18-dione

1,3,13-trihydroxy-17-[4-(trifluoromethyl)phenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9(14),10,12-hexaene-16,18-dione (PubChem CID 139259257) has the molecular formula C25H16F3NO5 and a molecular weight of 467.40 g/mol. Its IUPAC name is 1,3,13-trihydroxy-17-[4-(trifluoromethyl)phenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9(14),10,12-hexaene-16,18-dione.

Molecular Properties

Compound Name1,3,13-trihydroxy-17-[4-(trifluoromethyl)phenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9(14),10,12-hexaene-16,18-dione
PubChem CID139259257
Molecular FormulaC25H16F3NO5
Molecular Weight467.40 g/mol
Exact Mass467.10
IUPAC Name1,3,13-trihydroxy-17-[4-(trifluoromethyl)phenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9(14),10,12-hexaene-16,18-dione
SMILESO=C1C2C3c4cccc(O)c4C(O)(c4c(O)cccc43)C2C(=O)N1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H16F3NO5/c26-25(27,28)11-7-9-12(10-8-11)29-22(32)18-17-13-3-1-5-15(30)19(13)24(34,21(18)23(29)33)20-14(17)4-2-6-16(20)31/h1-10,17-18,21,30-31,34H
InChIKeyIGMRRIZZRILBGB-UHFFFAOYSA-N
XLogP3.62
TPSA98.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.40
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1,3,13-trihydroxy-17-[4-(trifluoromethyl)phenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9(14),10,12-hexaene-16,18-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,3,13-trihydroxy-17-[4-(trifluoromethyl)phenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9(14),10,12-hexaene-16,18-dione?
The IUPAC name of 1,3,13-trihydroxy-17-[4-(trifluoromethyl)phenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9(14),10,12-hexaene-16,18-dione (CID 139259257) is 1,3,13-trihydroxy-17-[4-(trifluoromethyl)phenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9(14),10,12-hexaene-16,18-dione.
What is the SMILES notation for 1,3,13-trihydroxy-17-[4-(trifluoromethyl)phenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9(14),10,12-hexaene-16,18-dione?
The canonical SMILES for 1,3,13-trihydroxy-17-[4-(trifluoromethyl)phenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9(14),10,12-hexaene-16,18-dione is O=C1C2C3c4cccc(O)c4C(O)(c4c(O)cccc43)C2C(=O)N1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1,3,13-trihydroxy-17-[4-(trifluoromethyl)phenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9(14),10,12-hexaene-16,18-dione?
The InChIKey is IGMRRIZZRILBGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16F3NO5/c26-25(27,28)11-7-9-12(10-8-11)29-22(32)18-17-13-3-1-5-15(30)19(13)24(34,21(18)23(29)33)20-14(17)4-2-6-16(20)31/h1-10,17-18,21,30-31,34H.
What are the key properties of 1,3,13-trihydroxy-17-[4-(trifluoromethyl)phenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9(14),10,12-hexaene-16,18-dione?
1,3,13-trihydroxy-17-[4-(trifluoromethyl)phenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9(14),10,12-hexaene-16,18-dione has a molecular weight of 467.40 g/mol, XLogP of 3.62, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,13-trihydroxy-17-[4-(trifluoromethyl)phenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9(14),10,12-hexaene-16,18-dione is sourced from PubChem (CID 139259257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).