3-[2-(3-fluorophenyl)-4-[(3R,6S)-3-hydroxy-5-methoxy-6-methyloxan-2-yl]oxyphenyl]-N-methylpropanamide

C23H28FNO5 — CID 153365133

IUPAC3-[2-(3-fluorophenyl)-4-[(3R,6S)-3-hydroxy-5-methoxy-6-methyloxan-2-yl]oxyphenyl]-N-methylpropanamide
SMILESCNC(=O)CCc1ccc(OC2O[C@@H](C)C(OC)C[C@H]2O)cc1-c1cccc(F)c1
InChIInChI=1S/C23H28FNO5/c1-14-21(28-3)13-20(26)23(29-14)30-18-9-7-15(8-10-22(27)25-2)19(12-18)16-5-4-6-17(24)11-16/h4-7,9,11-12,14,20-21,23,26H,8,10,13H2,1-3H3,(H,25,27)/t14-,20+,21?,23?/m0/s1
InChIKeyWQIJCETXFZEZDZ-AFJHFTDMSA-N
MW417.48 g/mol
LogP3.06
Rot. Bonds7

About 3-[2-(3-fluorophenyl)-4-[(3R,6S)-3-hydroxy-5-methoxy-6-methyloxan-2-yl]oxyphenyl]-N-methylpropanamide

3-[2-(3-fluorophenyl)-4-[(3R,6S)-3-hydroxy-5-methoxy-6-methyloxan-2-yl]oxyphenyl]-N-methylpropanamide (PubChem CID 153365133) has the molecular formula C23H28FNO5 and a molecular weight of 417.48 g/mol. Its IUPAC name is 3-[2-(3-fluorophenyl)-4-[(3R,6S)-3-hydroxy-5-methoxy-6-methyloxan-2-yl]oxyphenyl]-N-methylpropanamide.

Molecular Properties

Compound Name3-[2-(3-fluorophenyl)-4-[(3R,6S)-3-hydroxy-5-methoxy-6-methyloxan-2-yl]oxyphenyl]-N-methylpropanamide
PubChem CID153365133
Molecular FormulaC23H28FNO5
Molecular Weight417.48 g/mol
Exact Mass417.20
IUPAC Name3-[2-(3-fluorophenyl)-4-[(3R,6S)-3-hydroxy-5-methoxy-6-methyloxan-2-yl]oxyphenyl]-N-methylpropanamide
SMILESCNC(=O)CCc1ccc(OC2O[C@@H](C)C(OC)C[C@H]2O)cc1-c1cccc(F)c1
InChIInChI=1S/C23H28FNO5/c1-14-21(28-3)13-20(26)23(29-14)30-18-9-7-15(8-10-22(27)25-2)19(12-18)16-5-4-6-17(24)11-16/h4-7,9,11-12,14,20-21,23,26H,8,10,13H2,1-3H3,(H,25,27)/t14-,20+,21?,23?/m0/s1
InChIKeyWQIJCETXFZEZDZ-AFJHFTDMSA-N
XLogP3.06
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.48
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S,3R,4R,5R,6S)-2-[4-(2-acetamidoethyl)-3-(3-fluorophenyl)phenoxy]-4-hydroxy-5-methoxy-6-methyloxan-3-yl] benzoate
CID 163513640
N-[2-[4-(3,4-dihydroxyoxolan-2-yl)oxy-2-(3-fluorophenyl)phenyl]ethyl]acetamide
CID 134297173
N-[2-[4-[[(3aR,4S,6S,7S,7aR)-7-methoxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-2-(3-fluorophenyl)phenyl]ethyl]acetamide
CID 158691843
N-[2-[4-[[(3aR,4S,6S,7S,7aR)-7-hydroxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-2-(3-fluorophenyl)phenyl]ethyl]acetamide
CID 153365052
N-[2-[4-[[(7R,8R,9S,10R)-8,9-dihydroxy-10-methoxy-6-oxaspiro[4.5]dec-2-en-7-yl]oxy]-2-(3-fluorophenyl)phenyl]ethyl]acetamide
CID 153365103
N-[2-[4-[(2R,3R,4S,5R,6R)-6-butyl-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy-2-(3-fluorophenyl)phenyl]ethyl]acetamide
CID 170405856
N-[2-[4-[(2S,3R,4S,5R,6R)-3,4-dihydroxy-5-methoxy-6-prop-2-enyloxan-2-yl]oxy-2-(3-fluorophenyl)phenyl]ethyl]acetamide
CID 153364985
N-[2-[4-[(3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-(3-fluorophenyl)phenyl]ethyl]acetamide
CID 71696417
CID 157243310
CID 157243310
(2S,3R,4R,5R,6S)-2-[3-(3-fluorophenyl)-4-propylphenoxy]-5-methyl-6-phenyloxane-3,4-diol
CID 161166473
5-[2-(3-fluorophenyl)-4-(5-hydroxyoxan-2-yl)oxyphenyl]pentan-2-one
CID 147101331
[(3R,4R,5S,6R)-2-[4-(2-acetamidoethyl)-3-(3-fluorophenyl)phenoxy]-3-benzoyloxy-5-methoxy-6-(2-methylpropyl)oxan-4-yl] benzoate
CID 170404848

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-fluorophenyl)-4-[(3R,6S)-3-hydroxy-5-methoxy-6-methyloxan-2-yl]oxyphenyl]-N-methylpropanamide?
The IUPAC name of 3-[2-(3-fluorophenyl)-4-[(3R,6S)-3-hydroxy-5-methoxy-6-methyloxan-2-yl]oxyphenyl]-N-methylpropanamide (CID 153365133) is 3-[2-(3-fluorophenyl)-4-[(3R,6S)-3-hydroxy-5-methoxy-6-methyloxan-2-yl]oxyphenyl]-N-methylpropanamide.
What is the SMILES notation for 3-[2-(3-fluorophenyl)-4-[(3R,6S)-3-hydroxy-5-methoxy-6-methyloxan-2-yl]oxyphenyl]-N-methylpropanamide?
The canonical SMILES for 3-[2-(3-fluorophenyl)-4-[(3R,6S)-3-hydroxy-5-methoxy-6-methyloxan-2-yl]oxyphenyl]-N-methylpropanamide is CNC(=O)CCc1ccc(OC2O[C@@H](C)C(OC)C[C@H]2O)cc1-c1cccc(F)c1.
What is the InChIKey of 3-[2-(3-fluorophenyl)-4-[(3R,6S)-3-hydroxy-5-methoxy-6-methyloxan-2-yl]oxyphenyl]-N-methylpropanamide?
The InChIKey is WQIJCETXFZEZDZ-AFJHFTDMSA-N. The full InChI is InChI=1S/C23H28FNO5/c1-14-21(28-3)13-20(26)23(29-14)30-18-9-7-15(8-10-22(27)25-2)19(12-18)16-5-4-6-17(24)11-16/h4-7,9,11-12,14,20-21,23,26H,8,10,13H2,1-3H3,(H,25,27)/t14-,20+,21?,23?/m0/s1.
What are the key properties of 3-[2-(3-fluorophenyl)-4-[(3R,6S)-3-hydroxy-5-methoxy-6-methyloxan-2-yl]oxyphenyl]-N-methylpropanamide?
3-[2-(3-fluorophenyl)-4-[(3R,6S)-3-hydroxy-5-methoxy-6-methyloxan-2-yl]oxyphenyl]-N-methylpropanamide has a molecular weight of 417.48 g/mol, XLogP of 3.06, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-fluorophenyl)-4-[(3R,6S)-3-hydroxy-5-methoxy-6-methyloxan-2-yl]oxyphenyl]-N-methylpropanamide is sourced from PubChem (CID 153365133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).