5-(2,2,2-trifluoroethoxy)-2,4,6,8,19,28-hexazatetracyclo[19.2.2.210,13.13,7]octacosa-1(23),3,5,7(28),10(27),11,13(26),21,24-nonaen-20-one

C24H25F3N6O2 — CID 51351974

IUPAC5-(2,2,2-trifluoroethoxy)-2,4,6,8,19,28-hexazatetracyclo[19.2.2.210,13.13,7]octacosa-1(23),3,5,7(28),10(27),11,13(26),21,24-nonaen-20-one
SMILESO=C1NCCCCCc2ccc(cc2)CNc2nc(nc(OCC(F)(F)F)n2)Nc2ccc1cc2
InChIInChI=1S/C24H25F3N6O2/c25-24(26,27)15-35-23-32-21-29-14-17-7-5-16(6-8-17)4-2-1-3-13-28-20(34)18-9-11-19(12-10-18)30-22(31-21)33-23/h5-12H,1-4,13-15H2,(H,28,34)(H2,29,30,31,32,33)
InChIKeyYCZBMFLJGQSVSC-UHFFFAOYSA-N
MW486.50 g/mol
LogP4.62
Rot. Bonds2

About 5-(2,2,2-trifluoroethoxy)-2,4,6,8,19,28-hexazatetracyclo[19.2.2.210,13.13,7]octacosa-1(23),3,5,7(28),10(27),11,13(26),21,24-nonaen-20-one

5-(2,2,2-trifluoroethoxy)-2,4,6,8,19,28-hexazatetracyclo[19.2.2.210,13.13,7]octacosa-1(23),3,5,7(28),10(27),11,13(26),21,24-nonaen-20-one (PubChem CID 51351974) has the molecular formula C24H25F3N6O2 and a molecular weight of 486.50 g/mol. Its IUPAC name is 5-(2,2,2-trifluoroethoxy)-2,4,6,8,19,28-hexazatetracyclo[19.2.2.210,13.13,7]octacosa-1(23),3,5,7(28),10(27),11,13(26),21,24-nonaen-20-one.

Molecular Properties

Compound Name5-(2,2,2-trifluoroethoxy)-2,4,6,8,19,28-hexazatetracyclo[19.2.2.210,13.13,7]octacosa-1(23),3,5,7(28),10(27),11,13(26),21,24-nonaen-20-one
PubChem CID51351974
Molecular FormulaC24H25F3N6O2
Molecular Weight486.50 g/mol
Exact Mass486.20
IUPAC Name5-(2,2,2-trifluoroethoxy)-2,4,6,8,19,28-hexazatetracyclo[19.2.2.210,13.13,7]octacosa-1(23),3,5,7(28),10(27),11,13(26),21,24-nonaen-20-one
SMILESO=C1NCCCCCc2ccc(cc2)CNc2nc(nc(OCC(F)(F)F)n2)Nc2ccc1cc2
InChIInChI=1S/C24H25F3N6O2/c25-24(26,27)15-35-23-32-21-29-14-17-7-5-16(6-8-17)4-2-1-3-13-28-20(34)18-9-11-19(12-10-18)30-22(31-21)33-23/h5-12H,1-4,13-15H2,(H,28,34)(H2,29,30,31,32,33)
InChIKeyYCZBMFLJGQSVSC-UHFFFAOYSA-N
XLogP4.62
TPSA101.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.50
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 5-(2,2,2-trifluoroethoxy)-2,4,6,8,19,28-hexazatetracyclo[19.2.2.210,13.13,7]octacosa-1(23),3,5,7(28),10(27),11,13(26),21,24-nonaen-20-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(2,2,2-trifluoroethoxy)-2,4,6,8,19,28-hexazatetracyclo[19.2.2.210,13.13,7]octacosa-1(23),3,5,7(28),10(27),11,13(26),21,24-nonaen-20-one?
The IUPAC name of 5-(2,2,2-trifluoroethoxy)-2,4,6,8,19,28-hexazatetracyclo[19.2.2.210,13.13,7]octacosa-1(23),3,5,7(28),10(27),11,13(26),21,24-nonaen-20-one (CID 51351974) is 5-(2,2,2-trifluoroethoxy)-2,4,6,8,19,28-hexazatetracyclo[19.2.2.210,13.13,7]octacosa-1(23),3,5,7(28),10(27),11,13(26),21,24-nonaen-20-one.
What is the SMILES notation for 5-(2,2,2-trifluoroethoxy)-2,4,6,8,19,28-hexazatetracyclo[19.2.2.210,13.13,7]octacosa-1(23),3,5,7(28),10(27),11,13(26),21,24-nonaen-20-one?
The canonical SMILES for 5-(2,2,2-trifluoroethoxy)-2,4,6,8,19,28-hexazatetracyclo[19.2.2.210,13.13,7]octacosa-1(23),3,5,7(28),10(27),11,13(26),21,24-nonaen-20-one is O=C1NCCCCCc2ccc(cc2)CNc2nc(nc(OCC(F)(F)F)n2)Nc2ccc1cc2.
What is the InChIKey of 5-(2,2,2-trifluoroethoxy)-2,4,6,8,19,28-hexazatetracyclo[19.2.2.210,13.13,7]octacosa-1(23),3,5,7(28),10(27),11,13(26),21,24-nonaen-20-one?
The InChIKey is YCZBMFLJGQSVSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N6O2/c25-24(26,27)15-35-23-32-21-29-14-17-7-5-16(6-8-17)4-2-1-3-13-28-20(34)18-9-11-19(12-10-18)30-22(31-21)33-23/h5-12H,1-4,13-15H2,(H,28,34)(H2,29,30,31,32,33).
What are the key properties of 5-(2,2,2-trifluoroethoxy)-2,4,6,8,19,28-hexazatetracyclo[19.2.2.210,13.13,7]octacosa-1(23),3,5,7(28),10(27),11,13(26),21,24-nonaen-20-one?
5-(2,2,2-trifluoroethoxy)-2,4,6,8,19,28-hexazatetracyclo[19.2.2.210,13.13,7]octacosa-1(23),3,5,7(28),10(27),11,13(26),21,24-nonaen-20-one has a molecular weight of 486.50 g/mol, XLogP of 4.62, 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)-2,4,6,8,19,28-hexazatetracyclo[19.2.2.210,13.13,7]octacosa-1(23),3,5,7(28),10(27),11,13(26),21,24-nonaen-20-one is sourced from PubChem (CID 51351974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).