4-fluoro-N-[1-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethyl]benzamide

C21H24FNO7 — CID 70919990

IUPAC4-fluoro-N-[1-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethyl]benzamide
SMILESCC(NC(=O)c1ccc(F)cc1)c1ccc(OC2OC(CO)C(O)C(O)C2O)cc1
InChIInChI=1S/C21H24FNO7/c1-11(23-20(28)13-2-6-14(22)7-3-13)12-4-8-15(9-5-12)29-21-19(27)18(26)17(25)16(10-24)30-21/h2-9,11,16-19,21,24-27H,10H2,1H3,(H,23,28)
InChIKeyLWJNBXIXISRQDQ-UHFFFAOYSA-N
MW421.42 g/mol
LogP0.50
Rot. Bonds6

About 4-fluoro-N-[1-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethyl]benzamide

4-fluoro-N-[1-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethyl]benzamide (PubChem CID 70919990) has the molecular formula C21H24FNO7 and a molecular weight of 421.42 g/mol. Its IUPAC name is 4-fluoro-N-[1-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethyl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[1-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethyl]benzamide
PubChem CID70919990
Molecular FormulaC21H24FNO7
Molecular Weight421.42 g/mol
Exact Mass421.15
IUPAC Name4-fluoro-N-[1-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethyl]benzamide
SMILESCC(NC(=O)c1ccc(F)cc1)c1ccc(OC2OC(CO)C(O)C(O)C2O)cc1
InChIInChI=1S/C21H24FNO7/c1-11(23-20(28)13-2-6-14(22)7-3-13)12-4-8-15(9-5-12)29-21-19(27)18(26)17(25)16(10-24)30-21/h2-9,11,16-19,21,24-27H,10H2,1H3,(H,23,28)
InChIKeyLWJNBXIXISRQDQ-UHFFFAOYSA-N
XLogP0.50
TPSA128.48 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.42
LogP ≤ 50.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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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]methoxy]phenyl]ethyl]benzamide
CID 143940464
(3R,4S,5S,6R)-2-(4-fluorophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 90014619
(2S,4S,5S)-2-(4-fluorophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71182083
[3,4,5-triacetyloxy-6-[4-[1-[(4-fluorobenzoyl)amino]ethyl]phenoxy]oxan-2-yl]methyl acetate
CID 70919969
4-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid
CID 51694320
methyl 4-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoate
CID 56674552
phenyl-[4-[(3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methanone
CID 102410375
(4-chlorophenyl)-[4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methanone
CID 3068335
1-[4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]pentan-1-one
CID 71765866
acetic acid;(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-iodophenoxy)oxane-3,4,5-triol
CID 175384711
4-chloro-N-[1-(4-fluorophenyl)ethyl]benzamide
CID 4780866

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[1-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethyl]benzamide?
The IUPAC name of 4-fluoro-N-[1-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethyl]benzamide (CID 70919990) is 4-fluoro-N-[1-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethyl]benzamide.
What is the SMILES notation for 4-fluoro-N-[1-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethyl]benzamide?
The canonical SMILES for 4-fluoro-N-[1-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethyl]benzamide is CC(NC(=O)c1ccc(F)cc1)c1ccc(OC2OC(CO)C(O)C(O)C2O)cc1.
What is the InChIKey of 4-fluoro-N-[1-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethyl]benzamide?
The InChIKey is LWJNBXIXISRQDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FNO7/c1-11(23-20(28)13-2-6-14(22)7-3-13)12-4-8-15(9-5-12)29-21-19(27)18(26)17(25)16(10-24)30-21/h2-9,11,16-19,21,24-27H,10H2,1H3,(H,23,28).
What are the key properties of 4-fluoro-N-[1-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethyl]benzamide?
4-fluoro-N-[1-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethyl]benzamide has a molecular weight of 421.42 g/mol, XLogP of 0.50, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[1-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethyl]benzamide is sourced from PubChem (CID 70919990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).