N-[2-[[3-[(6aR,8R,9aS)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-4-methyl-2-oxo-1,6-dihydropyrimidin-6-yl]amino]ethyl]-2,2,2-trifluoroacetamide

C26H47F3N4O6Si2 — CID 11527417

IUPACN-[2-[[3-[(6aR,8R,9aS)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-4-methyl-2-oxo-1,6-dihydropyrimidin-6-yl]amino]ethyl]-2,2,2-trifluoroacetamide
SMILESCC1=CC(NCCNC(=O)C(F)(F)F)NC(=O)N1[C@H]1C[C@@H]2O[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)OC[C@H]2O1
InChIInChI=1S/C26H47F3N4O6Si2/c1-15(2)40(16(3)4)36-14-21-20(38-41(39-40,17(5)6)18(7)8)13-23(37-21)33-19(9)12-22(32-25(33)35)30-10-11-31-24(34)26(27,28)29/h12,15-18,20-23,30H,10-11,13-14H2,1-9H3,(H,31,34)(H,32,35)/t20-,21+,22?,23+/m0/s1
InChIKeyLUUGQZSHDQNUIY-FAIQAOAUSA-N
MW624.85 g/mol
LogP4.58
Rot. Bonds9

About N-[2-[[3-[(6aR,8R,9aS)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-4-methyl-2-oxo-1,6-dihydropyrimidin-6-yl]amino]ethyl]-2,2,2-trifluoroacetamide

N-[2-[[3-[(6aR,8R,9aS)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-4-methyl-2-oxo-1,6-dihydropyrimidin-6-yl]amino]ethyl]-2,2,2-trifluoroacetamide (PubChem CID 11527417) has the molecular formula C26H47F3N4O6Si2 and a molecular weight of 624.85 g/mol. Its IUPAC name is N-[2-[[3-[(6aR,8R,9aS)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-4-methyl-2-oxo-1,6-dihydropyrimidin-6-yl]amino]ethyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[2-[[3-[(6aR,8R,9aS)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-4-methyl-2-oxo-1,6-dihydropyrimidin-6-yl]amino]ethyl]-2,2,2-trifluoroacetamide
PubChem CID11527417
Molecular FormulaC26H47F3N4O6Si2
Molecular Weight624.85 g/mol
Exact Mass624.30
IUPAC NameN-[2-[[3-[(6aR,8R,9aS)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-4-methyl-2-oxo-1,6-dihydropyrimidin-6-yl]amino]ethyl]-2,2,2-trifluoroacetamide
SMILESCC1=CC(NCCNC(=O)C(F)(F)F)NC(=O)N1[C@H]1C[C@@H]2O[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)OC[C@H]2O1
InChIInChI=1S/C26H47F3N4O6Si2/c1-15(2)40(16(3)4)36-14-21-20(38-41(39-40,17(5)6)18(7)8)13-23(37-21)33-19(9)12-22(32-25(33)35)30-10-11-31-24(34)26(27,28)29/h12,15-18,20-23,30H,10-11,13-14H2,1-9H3,(H,31,34)(H,32,35)/t20-,21+,22?,23+/m0/s1
InChIKeyLUUGQZSHDQNUIY-FAIQAOAUSA-N
XLogP4.58
TPSA110.39 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.85
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[2-[[3-[(6aR,8R,9aS)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-4-methyl-2-oxo-1,6-dihydropyrimidin-6-yl]amino]ethyl]-2,2,2-trifluoroacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[3-[(6aR,8R,9aS)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-4-methyl-2-oxo-1,6-dihydropyrimidin-6-yl]amino]ethyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[2-[[3-[(6aR,8R,9aS)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-4-methyl-2-oxo-1,6-dihydropyrimidin-6-yl]amino]ethyl]-2,2,2-trifluoroacetamide (CID 11527417) is N-[2-[[3-[(6aR,8R,9aS)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-4-methyl-2-oxo-1,6-dihydropyrimidin-6-yl]amino]ethyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[2-[[3-[(6aR,8R,9aS)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-4-methyl-2-oxo-1,6-dihydropyrimidin-6-yl]amino]ethyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[2-[[3-[(6aR,8R,9aS)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-4-methyl-2-oxo-1,6-dihydropyrimidin-6-yl]amino]ethyl]-2,2,2-trifluoroacetamide is CC1=CC(NCCNC(=O)C(F)(F)F)NC(=O)N1[C@H]1C[C@@H]2O[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)OC[C@H]2O1.
What is the InChIKey of N-[2-[[3-[(6aR,8R,9aS)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-4-methyl-2-oxo-1,6-dihydropyrimidin-6-yl]amino]ethyl]-2,2,2-trifluoroacetamide?
The InChIKey is LUUGQZSHDQNUIY-FAIQAOAUSA-N. The full InChI is InChI=1S/C26H47F3N4O6Si2/c1-15(2)40(16(3)4)36-14-21-20(38-41(39-40,17(5)6)18(7)8)13-23(37-21)33-19(9)12-22(32-25(33)35)30-10-11-31-24(34)26(27,28)29/h12,15-18,20-23,30H,10-11,13-14H2,1-9H3,(H,31,34)(H,32,35)/t20-,21+,22?,23+/m0/s1.
What are the key properties of N-[2-[[3-[(6aR,8R,9aS)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-4-methyl-2-oxo-1,6-dihydropyrimidin-6-yl]amino]ethyl]-2,2,2-trifluoroacetamide?
N-[2-[[3-[(6aR,8R,9aS)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-4-methyl-2-oxo-1,6-dihydropyrimidin-6-yl]amino]ethyl]-2,2,2-trifluoroacetamide has a molecular weight of 624.85 g/mol, XLogP of 4.58, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[3-[(6aR,8R,9aS)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-4-methyl-2-oxo-1,6-dihydropyrimidin-6-yl]amino]ethyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 11527417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).