5-(2,2,2-trifluoroethoxy)-2,4,6,8,19,26-hexazatricyclo[19.2.2.13,7]hexacosa-1(23),3,5,7(26),21,24-hexaen-20-one

C22H29F3N6O2 — CID 51352401

IUPAC5-(2,2,2-trifluoroethoxy)-2,4,6,8,19,26-hexazatricyclo[19.2.2.13,7]hexacosa-1(23),3,5,7(26),21,24-hexaen-20-one
SMILESO=C1NCCCCCCCCCCNc2nc(nc(OCC(F)(F)F)n2)Nc2ccc1cc2
InChIInChI=1S/C22H29F3N6O2/c23-22(24,25)15-33-21-30-19-27-14-8-6-4-2-1-3-5-7-13-26-18(32)16-9-11-17(12-10-16)28-20(29-19)31-21/h9-12H,1-8,13-15H2,(H,26,32)(H2,27,28,29,30,31)
InChIKeyVNNXDMQJLASBPD-UHFFFAOYSA-N
MW466.51 g/mol
LogP4.83
Rot. Bonds2

About 5-(2,2,2-trifluoroethoxy)-2,4,6,8,19,26-hexazatricyclo[19.2.2.13,7]hexacosa-1(23),3,5,7(26),21,24-hexaen-20-one

5-(2,2,2-trifluoroethoxy)-2,4,6,8,19,26-hexazatricyclo[19.2.2.13,7]hexacosa-1(23),3,5,7(26),21,24-hexaen-20-one (PubChem CID 51352401) has the molecular formula C22H29F3N6O2 and a molecular weight of 466.51 g/mol. Its IUPAC name is 5-(2,2,2-trifluoroethoxy)-2,4,6,8,19,26-hexazatricyclo[19.2.2.13,7]hexacosa-1(23),3,5,7(26),21,24-hexaen-20-one.

Molecular Properties

Compound Name5-(2,2,2-trifluoroethoxy)-2,4,6,8,19,26-hexazatricyclo[19.2.2.13,7]hexacosa-1(23),3,5,7(26),21,24-hexaen-20-one
PubChem CID51352401
Molecular FormulaC22H29F3N6O2
Molecular Weight466.51 g/mol
Exact Mass466.23
IUPAC Name5-(2,2,2-trifluoroethoxy)-2,4,6,8,19,26-hexazatricyclo[19.2.2.13,7]hexacosa-1(23),3,5,7(26),21,24-hexaen-20-one
SMILESO=C1NCCCCCCCCCCNc2nc(nc(OCC(F)(F)F)n2)Nc2ccc1cc2
InChIInChI=1S/C22H29F3N6O2/c23-22(24,25)15-33-21-30-19-27-14-8-6-4-2-1-3-5-7-13-26-18(32)16-9-11-17(12-10-16)28-20(29-19)31-21/h9-12H,1-8,13-15H2,(H,26,32)(H2,27,28,29,30,31)
InChIKeyVNNXDMQJLASBPD-UHFFFAOYSA-N
XLogP4.83
TPSA101.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.51
LogP ≤ 54.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 5-(2,2,2-trifluoroethoxy)-2,4,6,8,19,26-hexazatricyclo[19.2.2.13,7]hexacosa-1(23),3,5,7(26),21,24-hexaen-20-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(2,2,2-trifluoroethoxy)-2,4,6,8,19,26-hexazatricyclo[19.2.2.13,7]hexacosa-1(23),3,5,7(26),21,24-hexaen-20-one?
The IUPAC name of 5-(2,2,2-trifluoroethoxy)-2,4,6,8,19,26-hexazatricyclo[19.2.2.13,7]hexacosa-1(23),3,5,7(26),21,24-hexaen-20-one (CID 51352401) is 5-(2,2,2-trifluoroethoxy)-2,4,6,8,19,26-hexazatricyclo[19.2.2.13,7]hexacosa-1(23),3,5,7(26),21,24-hexaen-20-one.
What is the SMILES notation for 5-(2,2,2-trifluoroethoxy)-2,4,6,8,19,26-hexazatricyclo[19.2.2.13,7]hexacosa-1(23),3,5,7(26),21,24-hexaen-20-one?
The canonical SMILES for 5-(2,2,2-trifluoroethoxy)-2,4,6,8,19,26-hexazatricyclo[19.2.2.13,7]hexacosa-1(23),3,5,7(26),21,24-hexaen-20-one is O=C1NCCCCCCCCCCNc2nc(nc(OCC(F)(F)F)n2)Nc2ccc1cc2.
What is the InChIKey of 5-(2,2,2-trifluoroethoxy)-2,4,6,8,19,26-hexazatricyclo[19.2.2.13,7]hexacosa-1(23),3,5,7(26),21,24-hexaen-20-one?
The InChIKey is VNNXDMQJLASBPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F3N6O2/c23-22(24,25)15-33-21-30-19-27-14-8-6-4-2-1-3-5-7-13-26-18(32)16-9-11-17(12-10-16)28-20(29-19)31-21/h9-12H,1-8,13-15H2,(H,26,32)(H2,27,28,29,30,31).
What are the key properties of 5-(2,2,2-trifluoroethoxy)-2,4,6,8,19,26-hexazatricyclo[19.2.2.13,7]hexacosa-1(23),3,5,7(26),21,24-hexaen-20-one?
5-(2,2,2-trifluoroethoxy)-2,4,6,8,19,26-hexazatricyclo[19.2.2.13,7]hexacosa-1(23),3,5,7(26),21,24-hexaen-20-one has a molecular weight of 466.51 g/mol, XLogP of 4.83, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2,2-trifluoroethoxy)-2,4,6,8,19,26-hexazatricyclo[19.2.2.13,7]hexacosa-1(23),3,5,7(26),21,24-hexaen-20-one is sourced from PubChem (CID 51352401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).