2,4,5-trifluoro-N-[(1R)-1-phenylethyl]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzamide

C21H22F3NO7 — CID 44815823

IUPAC2,4,5-trifluoro-N-[(1R)-1-phenylethyl]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzamide
SMILESC[C@@H](NC(=O)c1cc(F)c(F)c(OC2OC(CO)C(O)C(O)C2O)c1F)c1ccccc1
InChIInChI=1S/C21H22F3NO7/c1-9(10-5-3-2-4-6-10)25-20(30)11-7-12(22)15(24)19(14(11)23)32-21-18(29)17(28)16(27)13(8-26)31-21/h2-7,9,13,16-18,21,26-29H,8H2,1H3,(H,25,30)/t9-,13?,16?,17?,18?,21?/m1/s1
InChIKeyFIQVFXHAARRYHW-OUBJYQTFSA-N
MW457.40 g/mol
LogP0.77
Rot. Bonds6

About 2,4,5-trifluoro-N-[(1R)-1-phenylethyl]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzamide

2,4,5-trifluoro-N-[(1R)-1-phenylethyl]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzamide (PubChem CID 44815823) has the molecular formula C21H22F3NO7 and a molecular weight of 457.40 g/mol. Its IUPAC name is 2,4,5-trifluoro-N-[(1R)-1-phenylethyl]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzamide.

Molecular Properties

Compound Name2,4,5-trifluoro-N-[(1R)-1-phenylethyl]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzamide
PubChem CID44815823
Molecular FormulaC21H22F3NO7
Molecular Weight457.40 g/mol
Exact Mass457.13
IUPAC Name2,4,5-trifluoro-N-[(1R)-1-phenylethyl]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzamide
SMILESC[C@@H](NC(=O)c1cc(F)c(F)c(OC2OC(CO)C(O)C(O)C2O)c1F)c1ccccc1
InChIInChI=1S/C21H22F3NO7/c1-9(10-5-3-2-4-6-10)25-20(30)11-7-12(22)15(24)19(14(11)23)32-21-18(29)17(28)16(27)13(8-26)31-21/h2-7,9,13,16-18,21,26-29H,8H2,1H3,(H,25,30)/t9-,13?,16?,17?,18?,21?/m1/s1
InChIKeyFIQVFXHAARRYHW-OUBJYQTFSA-N
XLogP0.77
TPSA128.48 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.40
LogP ≤ 50.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-[(1S)-1-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethyl]benzamide
CID 44816370
4-fluoro-N-[1-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethyl]benzamide
CID 70919990
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2R)-2-phenylpropanoate
CID 10358137
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-[2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxane-3,4,5-triol
CID 91598575
3,4,5-trifluoro-N-(1-phenylethyl)benzamide
CID 63188112
1-[2-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone
CID 93286315
5-fluoro-N-(2-phenylethyl)-2-[(2S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzamide
CID 68561872
(4R,6S)-2-(hydroxymethyl)-6-phenoxyoxane-3,4,5-triol
CID 51340684
2-fluoro-N-[(1R)-1-phenylethyl]benzamide
CID 689982
2-[2,5-dihydroxy-4-[3-[hydroxy(phenyl)methyl]oxiran-2-yl]-3-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162871002
(2R,3R,4S,5S,6R)-2-benzhydryloxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 101271138
4-fluoro-N-[1-[4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxy]phenyl]ethyl]benzamide
CID 143940464

Frequently Asked Questions

What is the IUPAC name of 2,4,5-trifluoro-N-[(1R)-1-phenylethyl]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzamide?
The IUPAC name of 2,4,5-trifluoro-N-[(1R)-1-phenylethyl]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzamide (CID 44815823) is 2,4,5-trifluoro-N-[(1R)-1-phenylethyl]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzamide.
What is the SMILES notation for 2,4,5-trifluoro-N-[(1R)-1-phenylethyl]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzamide?
The canonical SMILES for 2,4,5-trifluoro-N-[(1R)-1-phenylethyl]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzamide is C[C@@H](NC(=O)c1cc(F)c(F)c(OC2OC(CO)C(O)C(O)C2O)c1F)c1ccccc1.
What is the InChIKey of 2,4,5-trifluoro-N-[(1R)-1-phenylethyl]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzamide?
The InChIKey is FIQVFXHAARRYHW-OUBJYQTFSA-N. The full InChI is InChI=1S/C21H22F3NO7/c1-9(10-5-3-2-4-6-10)25-20(30)11-7-12(22)15(24)19(14(11)23)32-21-18(29)17(28)16(27)13(8-26)31-21/h2-7,9,13,16-18,21,26-29H,8H2,1H3,(H,25,30)/t9-,13?,16?,17?,18?,21?/m1/s1.
What are the key properties of 2,4,5-trifluoro-N-[(1R)-1-phenylethyl]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzamide?
2,4,5-trifluoro-N-[(1R)-1-phenylethyl]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzamide has a molecular weight of 457.40 g/mol, XLogP of 0.77, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5-trifluoro-N-[(1R)-1-phenylethyl]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzamide is sourced from PubChem (CID 44815823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).