5-fluoro-N-(2-phenylethyl)-2-[(2S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzamide

C21H24FNO7 — CID 68561872

IUPAC5-fluoro-N-(2-phenylethyl)-2-[(2S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzamide
SMILESO=C(NCCc1ccccc1)c1cc(F)ccc1O[C@@H]1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C21H24FNO7/c22-13-6-7-15(29-21-19(27)18(26)17(25)16(11-24)30-21)14(10-13)20(28)23-9-8-12-4-2-1-3-5-12/h1-7,10,16-19,21,24-27H,8-9,11H2,(H,23,28)/t16?,17?,18?,19?,21-/m1/s1
InChIKeyWWNFHWZWYRNHSW-HFIGSQFLSA-N
MW421.42 g/mol
LogP-0.02
Rot. Bonds7

About 5-fluoro-N-(2-phenylethyl)-2-[(2S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzamide

5-fluoro-N-(2-phenylethyl)-2-[(2S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzamide (PubChem CID 68561872) has the molecular formula C21H24FNO7 and a molecular weight of 421.42 g/mol. Its IUPAC name is 5-fluoro-N-(2-phenylethyl)-2-[(2S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzamide.

Molecular Properties

Compound Name5-fluoro-N-(2-phenylethyl)-2-[(2S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzamide
PubChem CID68561872
Molecular FormulaC21H24FNO7
Molecular Weight421.42 g/mol
Exact Mass421.15
IUPAC Name5-fluoro-N-(2-phenylethyl)-2-[(2S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzamide
SMILESO=C(NCCc1ccccc1)c1cc(F)ccc1O[C@@H]1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C21H24FNO7/c22-13-6-7-15(29-21-19(27)18(26)17(25)16(11-24)30-21)14(10-13)20(28)23-9-8-12-4-2-1-3-5-12/h1-7,10,16-19,21,24-27H,8-9,11H2,(H,23,28)/t16?,17?,18?,19?,21-/m1/s1
InChIKeyWWNFHWZWYRNHSW-HFIGSQFLSA-N
XLogP-0.02
TPSA128.48 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.42
LogP ≤ 5-0.02
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Related Compounds

2,4,5-trifluoro-N-(2-phenylethyl)-3-[(2R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzamide
CID 87497576
N-(2-phenylethyl)-4-[(2R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzamide
CID 68562240
1-[2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxyphenyl]-3-phenylpropan-1-one
CID 44571390
1-[2-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone
CID 93286315
2-phenyl-3-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid
CID 67090935
5-fluoro-N-[2-(4-fluorophenyl)ethyl]-2-methoxybenzamide
CID 31069458
5-fluoro-N-[2-(3-fluorophenyl)ethyl]-2-methoxybenzamide
CID 31116362
(2S,3S,4R,5R,6R)-2-(hydroxymethyl)-6-(2-methoxyphenoxy)oxane-3,4,5-triol
CID 742489
(3S,5S,6R)-2-(hydroxymethyl)-6-phenylmethoxyoxane-3,4,5-triol
CID 45038278
(2S,4S,5S)-2-(4-fluorophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71182083
(2S,3R,4R,5R,6R)-2-(hydroxymethyl)-6-phenylmethoxyoxane-3,4,5-triol
CID 102431247
(4R,6S)-2-(hydroxymethyl)-6-phenoxyoxane-3,4,5-triol
CID 51340684

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-(2-phenylethyl)-2-[(2S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzamide?
The IUPAC name of 5-fluoro-N-(2-phenylethyl)-2-[(2S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzamide (CID 68561872) is 5-fluoro-N-(2-phenylethyl)-2-[(2S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzamide.
What is the SMILES notation for 5-fluoro-N-(2-phenylethyl)-2-[(2S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzamide?
The canonical SMILES for 5-fluoro-N-(2-phenylethyl)-2-[(2S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzamide is O=C(NCCc1ccccc1)c1cc(F)ccc1O[C@@H]1OC(CO)C(O)C(O)C1O.
What is the InChIKey of 5-fluoro-N-(2-phenylethyl)-2-[(2S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzamide?
The InChIKey is WWNFHWZWYRNHSW-HFIGSQFLSA-N. The full InChI is InChI=1S/C21H24FNO7/c22-13-6-7-15(29-21-19(27)18(26)17(25)16(11-24)30-21)14(10-13)20(28)23-9-8-12-4-2-1-3-5-12/h1-7,10,16-19,21,24-27H,8-9,11H2,(H,23,28)/t16?,17?,18?,19?,21-/m1/s1.
What are the key properties of 5-fluoro-N-(2-phenylethyl)-2-[(2S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzamide?
5-fluoro-N-(2-phenylethyl)-2-[(2S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzamide has a molecular weight of 421.42 g/mol, XLogP of -0.02, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N-(2-phenylethyl)-2-[(2S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzamide is sourced from PubChem (CID 68561872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).