5-(2,2,2-trifluoroethoxy)-12,17-dioxa-2,4,6,8,21,28-hexazatricyclo[21.2.2.13,7]octacosa-1(25),3,5,7(28),23,26-hexaen-22-one

C22H29F3N6O4 — CID 51352439

IUPAC5-(2,2,2-trifluoroethoxy)-12,17-dioxa-2,4,6,8,21,28-hexazatricyclo[21.2.2.13,7]octacosa-1(25),3,5,7(28),23,26-hexaen-22-one
SMILESO=C1NCCCOCCCCOCCCNc2nc(nc(OCC(F)(F)F)n2)Nc2ccc1cc2
InChIInChI=1S/C22H29F3N6O4/c23-22(24,25)15-35-21-30-19-27-10-4-14-34-12-2-1-11-33-13-3-9-26-18(32)16-5-7-17(8-6-16)28-20(29-19)31-21/h5-8H,1-4,9-15H2,(H,26,32)(H2,27,28,29,30,31)
InChIKeyDYPSGXKSOLMOKV-UHFFFAOYSA-N
MW498.51 g/mol
LogP3.31
Rot. Bonds2

About 5-(2,2,2-trifluoroethoxy)-12,17-dioxa-2,4,6,8,21,28-hexazatricyclo[21.2.2.13,7]octacosa-1(25),3,5,7(28),23,26-hexaen-22-one

5-(2,2,2-trifluoroethoxy)-12,17-dioxa-2,4,6,8,21,28-hexazatricyclo[21.2.2.13,7]octacosa-1(25),3,5,7(28),23,26-hexaen-22-one (PubChem CID 51352439) has the molecular formula C22H29F3N6O4 and a molecular weight of 498.51 g/mol. Its IUPAC name is 5-(2,2,2-trifluoroethoxy)-12,17-dioxa-2,4,6,8,21,28-hexazatricyclo[21.2.2.13,7]octacosa-1(25),3,5,7(28),23,26-hexaen-22-one.

Molecular Properties

Compound Name5-(2,2,2-trifluoroethoxy)-12,17-dioxa-2,4,6,8,21,28-hexazatricyclo[21.2.2.13,7]octacosa-1(25),3,5,7(28),23,26-hexaen-22-one
PubChem CID51352439
Molecular FormulaC22H29F3N6O4
Molecular Weight498.51 g/mol
Exact Mass498.22
IUPAC Name5-(2,2,2-trifluoroethoxy)-12,17-dioxa-2,4,6,8,21,28-hexazatricyclo[21.2.2.13,7]octacosa-1(25),3,5,7(28),23,26-hexaen-22-one
SMILESO=C1NCCCOCCCCOCCCNc2nc(nc(OCC(F)(F)F)n2)Nc2ccc1cc2
InChIInChI=1S/C22H29F3N6O4/c23-22(24,25)15-35-21-30-19-27-10-4-14-34-12-2-1-11-33-13-3-9-26-18(32)16-5-7-17(8-6-16)28-20(29-19)31-21/h5-8H,1-4,9-15H2,(H,26,32)(H2,27,28,29,30,31)
InChIKeyDYPSGXKSOLMOKV-UHFFFAOYSA-N
XLogP3.31
TPSA119.52 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.51
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 5-(2,2,2-trifluoroethoxy)-12,17-dioxa-2,4,6,8,21,28-hexazatricyclo[21.2.2.13,7]octacosa-1(25),3,5,7(28),23,26-hexaen-22-one with MolForge

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Related Compounds

1-[4-({4-[(1,1,1,3,3,3-Hexafluoropropan-2-yl)oxy]-6-(methylamino)-1,3,5-triazin-2-yl}amino)phenyl]ethanone
CID 1068750
1-[4-({4,6-Bis[2,2,2-trifluoro-1-(trifluoromethyl)ethoxy]-1,3,5-triazin-2-yl}amino)phenyl]ethanone
CID 534216
1-{4-[4-(2-Hydroxy-ethylamino)-6-(2,2,2-trifluoro-1-trifluoromethyl-ethoxy)-[1,3,5]triazin-2-ylamino]-phenyl}-ethanone
CID 2267114
4-[(4-Anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]benzamide
CID 35871285
propan-2-yl (2S)-2-[[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]benzoyl]amino]propanoate
CID 46179763
4-[[4-(Pentylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzamide
CID 71588874
Propan-2-yl 2-[[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]benzoyl]amino]propanoate
CID 75164138
1-[4-[[4-(1,1,1,3,3,3-Hexafluoropropan-2-yloxy)-6-piperidin-1-yl-1,3,5-triazin-2-yl]amino]phenyl]ethanone
CID 3919481
S-Triazine, 2-(4-acetylphenyl)amino-4-(1,1,1,3,3,3-hexafluoroisopropyl)oxy-6-isopropylamino-
CID 537410
N-[2-[2-(2-azidoethoxy)ethoxy]ethyl]-4-[[4-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]amino]benzamide
CID 23652497
N-[2-[2-(2-azidoethoxy)ethoxy]ethyl]-4-[[4-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-6-[2-(4-fluorophenyl)ethylamino]-1,3,5-triazin-2-yl]amino]benzamide
CID 23652498
N-[2-[2-(2-azidoethoxy)ethoxy]ethyl]-4-[[4-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-6-[(4-fluorophenyl)methylamino]-1,3,5-triazin-2-yl]amino]benzamide
CID 23652649

Frequently Asked Questions

What is the IUPAC name of 5-(2,2,2-trifluoroethoxy)-12,17-dioxa-2,4,6,8,21,28-hexazatricyclo[21.2.2.13,7]octacosa-1(25),3,5,7(28),23,26-hexaen-22-one?
The IUPAC name of 5-(2,2,2-trifluoroethoxy)-12,17-dioxa-2,4,6,8,21,28-hexazatricyclo[21.2.2.13,7]octacosa-1(25),3,5,7(28),23,26-hexaen-22-one (CID 51352439) is 5-(2,2,2-trifluoroethoxy)-12,17-dioxa-2,4,6,8,21,28-hexazatricyclo[21.2.2.13,7]octacosa-1(25),3,5,7(28),23,26-hexaen-22-one.
What is the SMILES notation for 5-(2,2,2-trifluoroethoxy)-12,17-dioxa-2,4,6,8,21,28-hexazatricyclo[21.2.2.13,7]octacosa-1(25),3,5,7(28),23,26-hexaen-22-one?
The canonical SMILES for 5-(2,2,2-trifluoroethoxy)-12,17-dioxa-2,4,6,8,21,28-hexazatricyclo[21.2.2.13,7]octacosa-1(25),3,5,7(28),23,26-hexaen-22-one is O=C1NCCCOCCCCOCCCNc2nc(nc(OCC(F)(F)F)n2)Nc2ccc1cc2.
What is the InChIKey of 5-(2,2,2-trifluoroethoxy)-12,17-dioxa-2,4,6,8,21,28-hexazatricyclo[21.2.2.13,7]octacosa-1(25),3,5,7(28),23,26-hexaen-22-one?
The InChIKey is DYPSGXKSOLMOKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F3N6O4/c23-22(24,25)15-35-21-30-19-27-10-4-14-34-12-2-1-11-33-13-3-9-26-18(32)16-5-7-17(8-6-16)28-20(29-19)31-21/h5-8H,1-4,9-15H2,(H,26,32)(H2,27,28,29,30,31).
What are the key properties of 5-(2,2,2-trifluoroethoxy)-12,17-dioxa-2,4,6,8,21,28-hexazatricyclo[21.2.2.13,7]octacosa-1(25),3,5,7(28),23,26-hexaen-22-one?
5-(2,2,2-trifluoroethoxy)-12,17-dioxa-2,4,6,8,21,28-hexazatricyclo[21.2.2.13,7]octacosa-1(25),3,5,7(28),23,26-hexaen-22-one has a molecular weight of 498.51 g/mol, XLogP of 3.31, 2 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2,2-trifluoroethoxy)-12,17-dioxa-2,4,6,8,21,28-hexazatricyclo[21.2.2.13,7]octacosa-1(25),3,5,7(28),23,26-hexaen-22-one is sourced from PubChem (CID 51352439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).