N-benzyl-2-[(2S,3R,4S,5R)-3-[fluoro(dimethyl)silyl]-5-[2-(4-iodophenyl)ethyl]-4-methyloxolan-2-yl]-N-(2-hydroxyethyl)acetamide

C26H35FINO3Si — CID 23985518

IUPACN-benzyl-2-[(2S,3R,4S,5R)-3-[fluoro(dimethyl)silyl]-5-[2-(4-iodophenyl)ethyl]-4-methyloxolan-2-yl]-N-(2-hydroxyethyl)acetamide
SMILESC[C@@H]1[C@@H]([Si](C)(C)F)[C@H](CC(=O)N(CCO)Cc2ccccc2)O[C@@H]1CCc1ccc(I)cc1
InChIInChI=1S/C26H35FINO3Si/c1-19-23(14-11-20-9-12-22(28)13-10-20)32-24(26(19)33(2,3)27)17-25(31)29(15-16-30)18-21-7-5-4-6-8-21/h4-10,12-13,19,23-24,26,30H,11,14-18H2,1-3H3/t19-,23+,24-,26+/m0/s1
InChIKeyFIPRYRONAVFAGJ-CEKSUIHGSA-N
MW583.56 g/mol
LogP5.58
Rot. Bonds10

About N-benzyl-2-[(2S,3R,4S,5R)-3-[fluoro(dimethyl)silyl]-5-[2-(4-iodophenyl)ethyl]-4-methyloxolan-2-yl]-N-(2-hydroxyethyl)acetamide

N-benzyl-2-[(2S,3R,4S,5R)-3-[fluoro(dimethyl)silyl]-5-[2-(4-iodophenyl)ethyl]-4-methyloxolan-2-yl]-N-(2-hydroxyethyl)acetamide (PubChem CID 23985518) has the molecular formula C26H35FINO3Si and a molecular weight of 583.56 g/mol. Its IUPAC name is N-benzyl-2-[(2S,3R,4S,5R)-3-[fluoro(dimethyl)silyl]-5-[2-(4-iodophenyl)ethyl]-4-methyloxolan-2-yl]-N-(2-hydroxyethyl)acetamide.

Molecular Properties

Compound NameN-benzyl-2-[(2S,3R,4S,5R)-3-[fluoro(dimethyl)silyl]-5-[2-(4-iodophenyl)ethyl]-4-methyloxolan-2-yl]-N-(2-hydroxyethyl)acetamide
PubChem CID23985518
Molecular FormulaC26H35FINO3Si
Molecular Weight583.56 g/mol
Exact Mass583.14
IUPAC NameN-benzyl-2-[(2S,3R,4S,5R)-3-[fluoro(dimethyl)silyl]-5-[2-(4-iodophenyl)ethyl]-4-methyloxolan-2-yl]-N-(2-hydroxyethyl)acetamide
SMILESC[C@@H]1[C@@H]([Si](C)(C)F)[C@H](CC(=O)N(CCO)Cc2ccccc2)O[C@@H]1CCc1ccc(I)cc1
InChIInChI=1S/C26H35FINO3Si/c1-19-23(14-11-20-9-12-22(28)13-10-20)32-24(26(19)33(2,3)27)17-25(31)29(15-16-30)18-21-7-5-4-6-8-21/h4-10,12-13,19,23-24,26,30H,11,14-18H2,1-3H3/t19-,23+,24-,26+/m0/s1
InChIKeyFIPRYRONAVFAGJ-CEKSUIHGSA-N
XLogP5.58
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.56
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-N-(2-hydroxyethyl)-2-[(2S,3R,4S,5R)-5-[2-(4-iodophenyl)ethyl]-3-[(4-methoxyphenyl)-dimethylsilyl]-4-methyloxolan-2-yl]acetamide
CID 23929901
N-benzyl-2-[(2R,3S,4R,5S)-3-[fluoro(dimethyl)silyl]-4-methyl-5-[2-[4-(6-oxobenzo[b][1,4]benzoxazepin-5-yl)phenyl]ethyl]oxolan-2-yl]-N-(2-hydroxyethyl)acetamide
CID 23873961
N-benzyl-2-[(2S,3R,4S,5R)-5-[2-[4-(N-formylanilino)phenyl]ethyl]-3-[hydroxy(dimethyl)silyl]-4-methyloxolan-2-yl]-N-(2-hydroxyethyl)acetamide
CID 23957710
N-benzyl-2-[(2S,3R,4S,5R)-3-[fluoro(dimethyl)silyl]-4-methyl-5-[2-[3-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)phenyl]ethyl]oxolan-2-yl]-N-(2-hydroxyethyl)acetamide
CID 23846045
N-benzyl-2-[(2R,3S,4R,5S)-3-[hydroxy(dimethyl)silyl]-4-methyl-5-[2-[4-(2-oxopiperidin-1-yl)phenyl]ethyl]oxolan-2-yl]-N-(2-hydroxyethyl)acetamide
CID 23873963
N-benzyl-2-[(2S,3R,4S,5R)-3-[fluoro(dimethyl)silyl]-4-methyl-5-[2-[3-(1-oxophthalazin-2-yl)phenyl]ethyl]oxolan-2-yl]-N-(2-hydroxyethyl)acetamide
CID 23846047
N-benzyl-2-[(2S,3R,4S,5R)-3-[fluoro(dimethyl)silyl]-5-[2-[3-(3-methoxy-2-oxo-1-pyridinyl)phenyl]ethyl]-4-methyloxolan-2-yl]-N-(2-hydroxyethyl)acetamide
CID 23929915
(2R)-N-[4-[2-[(2R,3S,4R,5S)-5-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4-[hydroxy(dimethyl)silyl]-3-methyloxolan-2-yl]ethyl]phenyl]pyrrolidine-2-carboxamide
CID 23901880
N-benzyl-2-[(2R,3S,4R,5S)-3-[hydroxy(dimethyl)silyl]-4-methyl-5-[2-[3-(2-oxoazetidin-1-yl)phenyl]ethyl]oxolan-2-yl]-N-(2-hydroxyethyl)acetamide
CID 23957647
[1-[4-[2-[(2S,3R,4S,5R)-5-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4-[(4-methoxyphenyl)-dimethylsilyl]-3-methyloxolan-2-yl]ethyl]phenyl]-4-oxoazetidin-2-yl] acetate
CID 23788558
N-[3-[2-[(2S,3R,4S,5R)-5-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4-[hydroxy(dimethyl)silyl]-3-methyloxolan-2-yl]ethyl]phenyl]piperidine-3-carboxamide
CID 23929851
N-benzyl-2-[(2'R,3R,3'S,4'R)-3'-[fluoro(dimethyl)silyl]-5-iodo-1,4'-dimethyl-2-oxospiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide
CID 23956138

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(2S,3R,4S,5R)-3-[fluoro(dimethyl)silyl]-5-[2-(4-iodophenyl)ethyl]-4-methyloxolan-2-yl]-N-(2-hydroxyethyl)acetamide?
The IUPAC name of N-benzyl-2-[(2S,3R,4S,5R)-3-[fluoro(dimethyl)silyl]-5-[2-(4-iodophenyl)ethyl]-4-methyloxolan-2-yl]-N-(2-hydroxyethyl)acetamide (CID 23985518) is N-benzyl-2-[(2S,3R,4S,5R)-3-[fluoro(dimethyl)silyl]-5-[2-(4-iodophenyl)ethyl]-4-methyloxolan-2-yl]-N-(2-hydroxyethyl)acetamide.
What is the SMILES notation for N-benzyl-2-[(2S,3R,4S,5R)-3-[fluoro(dimethyl)silyl]-5-[2-(4-iodophenyl)ethyl]-4-methyloxolan-2-yl]-N-(2-hydroxyethyl)acetamide?
The canonical SMILES for N-benzyl-2-[(2S,3R,4S,5R)-3-[fluoro(dimethyl)silyl]-5-[2-(4-iodophenyl)ethyl]-4-methyloxolan-2-yl]-N-(2-hydroxyethyl)acetamide is C[C@@H]1[C@@H]([Si](C)(C)F)[C@H](CC(=O)N(CCO)Cc2ccccc2)O[C@@H]1CCc1ccc(I)cc1.
What is the InChIKey of N-benzyl-2-[(2S,3R,4S,5R)-3-[fluoro(dimethyl)silyl]-5-[2-(4-iodophenyl)ethyl]-4-methyloxolan-2-yl]-N-(2-hydroxyethyl)acetamide?
The InChIKey is FIPRYRONAVFAGJ-CEKSUIHGSA-N. The full InChI is InChI=1S/C26H35FINO3Si/c1-19-23(14-11-20-9-12-22(28)13-10-20)32-24(26(19)33(2,3)27)17-25(31)29(15-16-30)18-21-7-5-4-6-8-21/h4-10,12-13,19,23-24,26,30H,11,14-18H2,1-3H3/t19-,23+,24-,26+/m0/s1.
What are the key properties of N-benzyl-2-[(2S,3R,4S,5R)-3-[fluoro(dimethyl)silyl]-5-[2-(4-iodophenyl)ethyl]-4-methyloxolan-2-yl]-N-(2-hydroxyethyl)acetamide?
N-benzyl-2-[(2S,3R,4S,5R)-3-[fluoro(dimethyl)silyl]-5-[2-(4-iodophenyl)ethyl]-4-methyloxolan-2-yl]-N-(2-hydroxyethyl)acetamide has a molecular weight of 583.56 g/mol, XLogP of 5.58, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[(2S,3R,4S,5R)-3-[fluoro(dimethyl)silyl]-5-[2-(4-iodophenyl)ethyl]-4-methyloxolan-2-yl]-N-(2-hydroxyethyl)acetamide is sourced from PubChem (CID 23985518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).