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

C23H26F3NO5 — CID 159365092

IUPACN-[2-[4-[(2S,3R,4R,5R,6S)-3,4-dihydroxy-5,6-dimethyloxan-2-yl]oxy-2-(3-fluorophenyl)phenyl]-2,2-difluoroethyl]acetamide
SMILESCC(=O)NCC(F)(F)c1ccc(O[C@@H]2O[C@@H](C)[C@H](C)[C@@H](O)[C@H]2O)cc1-c1cccc(F)c1
InChIInChI=1S/C23H26F3NO5/c1-12-13(2)31-22(21(30)20(12)29)32-17-7-8-19(23(25,26)11-27-14(3)28)18(10-17)15-5-4-6-16(24)9-15/h4-10,12-13,20-22,29-30H,11H2,1-3H3,(H,27,28)/t12-,13-,20+,21+,22-/m0/s1
InChIKeyLJAHVBHARLHOGB-DSKMESRISA-N
MW453.46 g/mol
LogP3.20
Rot. Bonds6

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

N-[2-[4-[(2S,3R,4R,5R,6S)-3,4-dihydroxy-5,6-dimethyloxan-2-yl]oxy-2-(3-fluorophenyl)phenyl]-2,2-difluoroethyl]acetamide (PubChem CID 159365092) has the molecular formula C23H26F3NO5 and a molecular weight of 453.46 g/mol. Its IUPAC name is N-[2-[4-[(2S,3R,4R,5R,6S)-3,4-dihydroxy-5,6-dimethyloxan-2-yl]oxy-2-(3-fluorophenyl)phenyl]-2,2-difluoroethyl]acetamide.

Molecular Properties

Compound NameN-[2-[4-[(2S,3R,4R,5R,6S)-3,4-dihydroxy-5,6-dimethyloxan-2-yl]oxy-2-(3-fluorophenyl)phenyl]-2,2-difluoroethyl]acetamide
PubChem CID159365092
Molecular FormulaC23H26F3NO5
Molecular Weight453.46 g/mol
Exact Mass453.18
IUPAC NameN-[2-[4-[(2S,3R,4R,5R,6S)-3,4-dihydroxy-5,6-dimethyloxan-2-yl]oxy-2-(3-fluorophenyl)phenyl]-2,2-difluoroethyl]acetamide
SMILESCC(=O)NCC(F)(F)c1ccc(O[C@@H]2O[C@@H](C)[C@H](C)[C@@H](O)[C@H]2O)cc1-c1cccc(F)c1
InChIInChI=1S/C23H26F3NO5/c1-12-13(2)31-22(21(30)20(12)29)32-17-7-8-19(23(25,26)11-27-14(3)28)18(10-17)15-5-4-6-16(24)9-15/h4-10,12-13,20-22,29-30H,11H2,1-3H3,(H,27,28)/t12-,13-,20+,21+,22-/m0/s1
InChIKeyLJAHVBHARLHOGB-DSKMESRISA-N
XLogP3.20
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.46
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[2-[4-[(2S,3R,4R,5R,6S)-3,4-dihydroxy-5,6-dimethyloxan-2-yl]oxy-2-(3-fluorophenyl)phenyl]-2,2-difluoroethyl]acetamide with MolForge

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Related Compounds

(2S,3R,4R,5R,6S)-2-[4-(1,1-difluoropropyl)-3-(3-fluorophenyl)phenoxy]-5,6-dimethyloxane-3,4-diol
CID 159308138
[(2S,3R,4R,5S,6S)-2-[4-(2-acetamido-1,1-difluoroethyl)-3-(3-fluorophenyl)phenoxy]-3-benzoyloxy-5-methoxy-6-methyloxan-4-yl] benzoate
CID 162613772
[(2S,3S,4R,5R,6S)-4,5-dibenzoyloxy-6-[4-(1,1-difluoro-2-hydroxyethyl)-3-(3-fluorophenyl)phenoxy]-2-methyloxan-3-yl] benzoate
CID 162613774
CID 157243310
CID 157243310
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-[(2R,3R,4S,5R,6R)-6-butyl-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy-2-(3-fluorophenyl)phenyl]ethyl]acetamide
CID 170405856
(2S,3R,4R,5R,6S)-2-[3-(3-fluorophenyl)-4-propylphenoxy]-5-methyl-6-phenyloxane-3,4-diol
CID 161166473
N-[2-[4-(3,4-dihydroxyoxolan-2-yl)oxy-2-(3-fluorophenyl)phenyl]ethyl]acetamide
CID 134297173
[(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
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

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[(2S,3R,4R,5R,6S)-3,4-dihydroxy-5,6-dimethyloxan-2-yl]oxy-2-(3-fluorophenyl)phenyl]-2,2-difluoroethyl]acetamide?
The IUPAC name of N-[2-[4-[(2S,3R,4R,5R,6S)-3,4-dihydroxy-5,6-dimethyloxan-2-yl]oxy-2-(3-fluorophenyl)phenyl]-2,2-difluoroethyl]acetamide (CID 159365092) is N-[2-[4-[(2S,3R,4R,5R,6S)-3,4-dihydroxy-5,6-dimethyloxan-2-yl]oxy-2-(3-fluorophenyl)phenyl]-2,2-difluoroethyl]acetamide.
What is the SMILES notation for N-[2-[4-[(2S,3R,4R,5R,6S)-3,4-dihydroxy-5,6-dimethyloxan-2-yl]oxy-2-(3-fluorophenyl)phenyl]-2,2-difluoroethyl]acetamide?
The canonical SMILES for N-[2-[4-[(2S,3R,4R,5R,6S)-3,4-dihydroxy-5,6-dimethyloxan-2-yl]oxy-2-(3-fluorophenyl)phenyl]-2,2-difluoroethyl]acetamide is CC(=O)NCC(F)(F)c1ccc(O[C@@H]2O[C@@H](C)[C@H](C)[C@@H](O)[C@H]2O)cc1-c1cccc(F)c1.
What is the InChIKey of N-[2-[4-[(2S,3R,4R,5R,6S)-3,4-dihydroxy-5,6-dimethyloxan-2-yl]oxy-2-(3-fluorophenyl)phenyl]-2,2-difluoroethyl]acetamide?
The InChIKey is LJAHVBHARLHOGB-DSKMESRISA-N. The full InChI is InChI=1S/C23H26F3NO5/c1-12-13(2)31-22(21(30)20(12)29)32-17-7-8-19(23(25,26)11-27-14(3)28)18(10-17)15-5-4-6-16(24)9-15/h4-10,12-13,20-22,29-30H,11H2,1-3H3,(H,27,28)/t12-,13-,20+,21+,22-/m0/s1.
What are the key properties of N-[2-[4-[(2S,3R,4R,5R,6S)-3,4-dihydroxy-5,6-dimethyloxan-2-yl]oxy-2-(3-fluorophenyl)phenyl]-2,2-difluoroethyl]acetamide?
N-[2-[4-[(2S,3R,4R,5R,6S)-3,4-dihydroxy-5,6-dimethyloxan-2-yl]oxy-2-(3-fluorophenyl)phenyl]-2,2-difluoroethyl]acetamide has a molecular weight of 453.46 g/mol, XLogP of 3.20, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[(2S,3R,4R,5R,6S)-3,4-dihydroxy-5,6-dimethyloxan-2-yl]oxy-2-(3-fluorophenyl)phenyl]-2,2-difluoroethyl]acetamide is sourced from PubChem (CID 159365092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).