N-[2-[4-[(2R,3R,4S,5R,6R)-6-butyl-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy-2-(3-fluorophenyl)phenyl]ethyl]acetamide

C26H34FNO6 — CID 170405856

IUPACN-[2-[4-[(2R,3R,4S,5R,6R)-6-butyl-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy-2-(3-fluorophenyl)phenyl]ethyl]acetamide
SMILESCCCC[C@H]1O[C@H](Oc2ccc(CCNC(C)=O)c(-c3cccc(F)c3)c2)[C@H](O)[C@H](O)[C@H]1OC
InChIInChI=1S/C26H34FNO6/c1-4-5-9-22-25(32-3)23(30)24(31)26(34-22)33-20-11-10-17(12-13-28-16(2)29)21(15-20)18-7-6-8-19(27)14-18/h6-8,10-11,14-15,22-26,30-31H,4-5,9,12-13H2,1-3H3,(H,28,29)/t22-,23+,24-,25+,26+/m1/s1
InChIKeyRSTFRPMTJHXWQA-NRWDCXGPSA-N
MW475.56 g/mol
LogP3.20
Rot. Bonds10

About N-[2-[4-[(2R,3R,4S,5R,6R)-6-butyl-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy-2-(3-fluorophenyl)phenyl]ethyl]acetamide

N-[2-[4-[(2R,3R,4S,5R,6R)-6-butyl-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy-2-(3-fluorophenyl)phenyl]ethyl]acetamide (PubChem CID 170405856) has the molecular formula C26H34FNO6 and a molecular weight of 475.56 g/mol. Its IUPAC name is N-[2-[4-[(2R,3R,4S,5R,6R)-6-butyl-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy-2-(3-fluorophenyl)phenyl]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[4-[(2R,3R,4S,5R,6R)-6-butyl-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy-2-(3-fluorophenyl)phenyl]ethyl]acetamide
PubChem CID170405856
Molecular FormulaC26H34FNO6
Molecular Weight475.56 g/mol
Exact Mass475.24
IUPAC NameN-[2-[4-[(2R,3R,4S,5R,6R)-6-butyl-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy-2-(3-fluorophenyl)phenyl]ethyl]acetamide
SMILESCCCC[C@H]1O[C@H](Oc2ccc(CCNC(C)=O)c(-c3cccc(F)c3)c2)[C@H](O)[C@H](O)[C@H]1OC
InChIInChI=1S/C26H34FNO6/c1-4-5-9-22-25(32-3)23(30)24(31)26(34-22)33-20-11-10-17(12-13-28-16(2)29)21(15-20)18-7-6-8-19(27)14-18/h6-8,10-11,14-15,22-26,30-31H,4-5,9,12-13H2,1-3H3,(H,28,29)/t22-,23+,24-,25+,26+/m1/s1
InChIKeyRSTFRPMTJHXWQA-NRWDCXGPSA-N
XLogP3.20
TPSA97.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.56
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

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-(3,4-dihydroxyoxolan-2-yl)oxy-2-(3-fluorophenyl)phenyl]ethyl]acetamide
CID 134297173
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
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
[(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-[[(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
[(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
CID 157243310
CID 157243310
N-[2-[4-[(3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl)methyl]-2-(3-fluorophenyl)phenyl]ethyl]acetamide
CID 170402590
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
[4-(2-acetamidoethyl)-3-(3-fluorophenyl)phenyl] acetate
CID 159122206
[(2S,4R,5R,6S)-2-[4-(2-acetamidoethyl)-3-(3-fluorophenyl)phenoxy]-4,5-dimethyl-6-(2-methylpropyl)oxan-3-yl] benzoate
CID 158200977

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[(2R,3R,4S,5R,6R)-6-butyl-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy-2-(3-fluorophenyl)phenyl]ethyl]acetamide?
The IUPAC name of 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) is N-[2-[4-[(2R,3R,4S,5R,6R)-6-butyl-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy-2-(3-fluorophenyl)phenyl]ethyl]acetamide.
What is the SMILES notation for N-[2-[4-[(2R,3R,4S,5R,6R)-6-butyl-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy-2-(3-fluorophenyl)phenyl]ethyl]acetamide?
The canonical SMILES for N-[2-[4-[(2R,3R,4S,5R,6R)-6-butyl-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy-2-(3-fluorophenyl)phenyl]ethyl]acetamide is CCCC[C@H]1O[C@H](Oc2ccc(CCNC(C)=O)c(-c3cccc(F)c3)c2)[C@H](O)[C@H](O)[C@H]1OC.
What is the InChIKey of N-[2-[4-[(2R,3R,4S,5R,6R)-6-butyl-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy-2-(3-fluorophenyl)phenyl]ethyl]acetamide?
The InChIKey is RSTFRPMTJHXWQA-NRWDCXGPSA-N. The full InChI is InChI=1S/C26H34FNO6/c1-4-5-9-22-25(32-3)23(30)24(31)26(34-22)33-20-11-10-17(12-13-28-16(2)29)21(15-20)18-7-6-8-19(27)14-18/h6-8,10-11,14-15,22-26,30-31H,4-5,9,12-13H2,1-3H3,(H,28,29)/t22-,23+,24-,25+,26+/m1/s1.
What are the key properties of N-[2-[4-[(2R,3R,4S,5R,6R)-6-butyl-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy-2-(3-fluorophenyl)phenyl]ethyl]acetamide?
N-[2-[4-[(2R,3R,4S,5R,6R)-6-butyl-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy-2-(3-fluorophenyl)phenyl]ethyl]acetamide has a molecular weight of 475.56 g/mol, XLogP of 3.20, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[(2R,3R,4S,5R,6R)-6-butyl-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy-2-(3-fluorophenyl)phenyl]ethyl]acetamide is sourced from PubChem (CID 170405856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).