N-[(Z,3S,6R)-7-[tert-butyl(diphenyl)silyl]oxy-4-fluoro-6-methylhept-4-en-3-yl]-2,2,2-trichloroacetamide

C26H33Cl3FNO2Si — CID 101266503

IUPACN-[(Z,3S,6R)-7-[tert-butyl(diphenyl)silyl]oxy-4-fluoro-6-methylhept-4-en-3-yl]-2,2,2-trichloroacetamide
SMILESCC[C@H](NC(=O)C(Cl)(Cl)Cl)/C(F)=C/[C@@H](C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C26H33Cl3FNO2Si/c1-6-23(31-24(32)26(27,28)29)22(30)17-19(2)18-33-34(25(3,4)5,20-13-9-7-10-14-20)21-15-11-8-12-16-21/h7-17,19,23H,6,18H2,1-5H3,(H,31,32)/b22-17-/t19-,23+/m1/s1
InChIKeyKOEOIAGLZOVSDM-GNXUCTDYSA-N
MW545.00 g/mol
LogP6.32
Rot. Bonds9

About N-[(Z,3S,6R)-7-[tert-butyl(diphenyl)silyl]oxy-4-fluoro-6-methylhept-4-en-3-yl]-2,2,2-trichloroacetamide

N-[(Z,3S,6R)-7-[tert-butyl(diphenyl)silyl]oxy-4-fluoro-6-methylhept-4-en-3-yl]-2,2,2-trichloroacetamide (PubChem CID 101266503) has the molecular formula C26H33Cl3FNO2Si and a molecular weight of 545.00 g/mol. Its IUPAC name is N-[(Z,3S,6R)-7-[tert-butyl(diphenyl)silyl]oxy-4-fluoro-6-methylhept-4-en-3-yl]-2,2,2-trichloroacetamide.

Molecular Properties

Compound NameN-[(Z,3S,6R)-7-[tert-butyl(diphenyl)silyl]oxy-4-fluoro-6-methylhept-4-en-3-yl]-2,2,2-trichloroacetamide
PubChem CID101266503
Molecular FormulaC26H33Cl3FNO2Si
Molecular Weight545.00 g/mol
Exact Mass543.13
IUPAC NameN-[(Z,3S,6R)-7-[tert-butyl(diphenyl)silyl]oxy-4-fluoro-6-methylhept-4-en-3-yl]-2,2,2-trichloroacetamide
SMILESCC[C@H](NC(=O)C(Cl)(Cl)Cl)/C(F)=C/[C@@H](C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C26H33Cl3FNO2Si/c1-6-23(31-24(32)26(27,28)29)22(30)17-19(2)18-33-34(25(3,4)5,20-13-9-7-10-14-20)21-15-11-8-12-16-21/h7-17,19,23H,6,18H2,1-5H3,(H,31,32)/b22-17-/t19-,23+/m1/s1
InChIKeyKOEOIAGLZOVSDM-GNXUCTDYSA-N
XLogP6.32
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.00
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(Z,3S,6R)-7-[tert-butyl(diphenyl)silyl]oxy-4-fluoro-6-methylhept-4-en-3-yl]-2,2,2-trichloroacetamide?
The IUPAC name of N-[(Z,3S,6R)-7-[tert-butyl(diphenyl)silyl]oxy-4-fluoro-6-methylhept-4-en-3-yl]-2,2,2-trichloroacetamide (CID 101266503) is N-[(Z,3S,6R)-7-[tert-butyl(diphenyl)silyl]oxy-4-fluoro-6-methylhept-4-en-3-yl]-2,2,2-trichloroacetamide.
What is the SMILES notation for N-[(Z,3S,6R)-7-[tert-butyl(diphenyl)silyl]oxy-4-fluoro-6-methylhept-4-en-3-yl]-2,2,2-trichloroacetamide?
The canonical SMILES for N-[(Z,3S,6R)-7-[tert-butyl(diphenyl)silyl]oxy-4-fluoro-6-methylhept-4-en-3-yl]-2,2,2-trichloroacetamide is CC[C@H](NC(=O)C(Cl)(Cl)Cl)/C(F)=C/[C@@H](C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of N-[(Z,3S,6R)-7-[tert-butyl(diphenyl)silyl]oxy-4-fluoro-6-methylhept-4-en-3-yl]-2,2,2-trichloroacetamide?
The InChIKey is KOEOIAGLZOVSDM-GNXUCTDYSA-N. The full InChI is InChI=1S/C26H33Cl3FNO2Si/c1-6-23(31-24(32)26(27,28)29)22(30)17-19(2)18-33-34(25(3,4)5,20-13-9-7-10-14-20)21-15-11-8-12-16-21/h7-17,19,23H,6,18H2,1-5H3,(H,31,32)/b22-17-/t19-,23+/m1/s1.
What are the key properties of N-[(Z,3S,6R)-7-[tert-butyl(diphenyl)silyl]oxy-4-fluoro-6-methylhept-4-en-3-yl]-2,2,2-trichloroacetamide?
N-[(Z,3S,6R)-7-[tert-butyl(diphenyl)silyl]oxy-4-fluoro-6-methylhept-4-en-3-yl]-2,2,2-trichloroacetamide has a molecular weight of 545.00 g/mol, XLogP of 6.32, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z,3S,6R)-7-[tert-butyl(diphenyl)silyl]oxy-4-fluoro-6-methylhept-4-en-3-yl]-2,2,2-trichloroacetamide is sourced from PubChem (CID 101266503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).