[diacetyloxy-[4-[fluoro-[fluoro-(2,3,4-trifluorophenyl)carbamoyl]amino]butyl]silyl] acetate

C17H19F5N2O7Si — CID 90174159

IUPAC[diacetyloxy-[4-[fluoro-[fluoro-(2,3,4-trifluorophenyl)carbamoyl]amino]butyl]silyl] acetate
SMILESCC(=O)O[Si](CCCCN(F)C(=O)N(F)c1ccc(F)c(F)c1F)(OC(C)=O)OC(C)=O
InChIInChI=1S/C17H19F5N2O7Si/c1-10(25)29-32(30-11(2)26,31-12(3)27)9-5-4-8-23(21)17(28)24(22)14-7-6-13(18)15(19)16(14)20/h6-7H,4-5,8-9H2,1-3H3
InChIKeyWIHCOJHABOFJIQ-UHFFFAOYSA-N
MW486.42 g/mol
LogP3.51
Rot. Bonds9

About [diacetyloxy-[4-[fluoro-[fluoro-(2,3,4-trifluorophenyl)carbamoyl]amino]butyl]silyl] acetate

[diacetyloxy-[4-[fluoro-[fluoro-(2,3,4-trifluorophenyl)carbamoyl]amino]butyl]silyl] acetate (PubChem CID 90174159) has the molecular formula C17H19F5N2O7Si and a molecular weight of 486.42 g/mol. Its IUPAC name is [diacetyloxy-[4-[fluoro-[fluoro-(2,3,4-trifluorophenyl)carbamoyl]amino]butyl]silyl] acetate.

Molecular Properties

Compound Name[diacetyloxy-[4-[fluoro-[fluoro-(2,3,4-trifluorophenyl)carbamoyl]amino]butyl]silyl] acetate
PubChem CID90174159
Molecular FormulaC17H19F5N2O7Si
Molecular Weight486.42 g/mol
Exact Mass486.09
IUPAC Name[diacetyloxy-[4-[fluoro-[fluoro-(2,3,4-trifluorophenyl)carbamoyl]amino]butyl]silyl] acetate
SMILESCC(=O)O[Si](CCCCN(F)C(=O)N(F)c1ccc(F)c(F)c1F)(OC(C)=O)OC(C)=O
InChIInChI=1S/C17H19F5N2O7Si/c1-10(25)29-32(30-11(2)26,31-12(3)27)9-5-4-8-23(21)17(28)24(22)14-7-6-13(18)15(19)16(14)20/h6-7H,4-5,8-9H2,1-3H3
InChIKeyWIHCOJHABOFJIQ-UHFFFAOYSA-N
XLogP3.51
TPSA102.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.42
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

1,3-difluoro-1-(2,3,4-trifluorophenyl)-3-[4-tri(propan-2-yloxy)silylbutyl]urea
CID 90170842
1-[3-[ethoxy(dimethoxy)silyl]propyl]-1,3-difluoro-3-(2,3,4-trifluorophenyl)urea
CID 90170159
[3-(N,2,3,4,5-pentafluoroanilino)propyl-di(propanoyloxy)silyl] propanoate
CID 90172480
N,2,3,4,5-pentafluoro-N-(3-trimethoxysilylpropyl)benzamide
CID 90170601
(2,3,4,5-tetrafluorophenyl) N-[4-[dimethoxy(methyl)silyl]butyl]-N-fluorocarbamate
CID 90174768
[diacetyloxy-[4-[3,5-bis(trifluoromethyl)phenyl]butyl]silyl] acetate
CID 90173511
2-(N-acetyl-2,3,4-trifluoroanilino)-N-butylacetamide
CID 113181217
2,3,4-trifluoro-N-heptyl-N-octylbenzamide
CID 533120
N-[2-(propan-2-ylcarbamoylamino)ethyl]-N-(2,3,4-trifluorophenyl)acetamide
CID 113064473
N-[2-(N-acetyl-2,3,4-trifluoroanilino)ethyl]-2-(4-chlorophenyl)acetamide
CID 113064446
[diacetyloxy(oct-7-enyl)silyl] acetate
CID 145259170
[acetyloxy-[8-[diacetyloxy(methyl)silyl]octyl]-methylsilyl] acetate
CID 154117413

Frequently Asked Questions

What is the IUPAC name of [diacetyloxy-[4-[fluoro-[fluoro-(2,3,4-trifluorophenyl)carbamoyl]amino]butyl]silyl] acetate?
The IUPAC name of [diacetyloxy-[4-[fluoro-[fluoro-(2,3,4-trifluorophenyl)carbamoyl]amino]butyl]silyl] acetate (CID 90174159) is [diacetyloxy-[4-[fluoro-[fluoro-(2,3,4-trifluorophenyl)carbamoyl]amino]butyl]silyl] acetate.
What is the SMILES notation for [diacetyloxy-[4-[fluoro-[fluoro-(2,3,4-trifluorophenyl)carbamoyl]amino]butyl]silyl] acetate?
The canonical SMILES for [diacetyloxy-[4-[fluoro-[fluoro-(2,3,4-trifluorophenyl)carbamoyl]amino]butyl]silyl] acetate is CC(=O)O[Si](CCCCN(F)C(=O)N(F)c1ccc(F)c(F)c1F)(OC(C)=O)OC(C)=O.
What is the InChIKey of [diacetyloxy-[4-[fluoro-[fluoro-(2,3,4-trifluorophenyl)carbamoyl]amino]butyl]silyl] acetate?
The InChIKey is WIHCOJHABOFJIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F5N2O7Si/c1-10(25)29-32(30-11(2)26,31-12(3)27)9-5-4-8-23(21)17(28)24(22)14-7-6-13(18)15(19)16(14)20/h6-7H,4-5,8-9H2,1-3H3.
What are the key properties of [diacetyloxy-[4-[fluoro-[fluoro-(2,3,4-trifluorophenyl)carbamoyl]amino]butyl]silyl] acetate?
[diacetyloxy-[4-[fluoro-[fluoro-(2,3,4-trifluorophenyl)carbamoyl]amino]butyl]silyl] acetate has a molecular weight of 486.42 g/mol, XLogP of 3.51, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [diacetyloxy-[4-[fluoro-[fluoro-(2,3,4-trifluorophenyl)carbamoyl]amino]butyl]silyl] acetate is sourced from PubChem (CID 90174159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).