3-[4-[(2R,3S,4S,5S,6S)-6-(fluoromethyl)-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxyphenyl]-N-methylbenzamide

C35H36FNO5 — CID 90441592

IUPAC3-[4-[(2R,3S,4S,5S,6S)-6-(fluoromethyl)-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxyphenyl]-N-methylbenzamide
SMILESCNC(=O)c1cccc(-c2ccc(O[C@H]3O[C@H](CF)[C@@H](C)[C@H](OCc4ccccc4)[C@@H]3OCc3ccccc3)cc2)c1
InChIInChI=1S/C35H36FNO5/c1-24-31(21-36)42-35(41-30-18-16-27(17-19-30)28-14-9-15-29(20-28)34(38)37-2)33(40-23-26-12-7-4-8-13-26)32(24)39-22-25-10-5-3-6-11-25/h3-20,24,31-33,35H,21-23H2,1-2H3,(H,37,38)/t24-,31-,32+,33+,35+/m1/s1
InChIKeyIUMQCELSFGELEI-YZOHKOTNSA-N
MW569.67 g/mol
LogP6.59
Rot. Bonds11

About 3-[4-[(2R,3S,4S,5S,6S)-6-(fluoromethyl)-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxyphenyl]-N-methylbenzamide

3-[4-[(2R,3S,4S,5S,6S)-6-(fluoromethyl)-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxyphenyl]-N-methylbenzamide (PubChem CID 90441592) has the molecular formula C35H36FNO5 and a molecular weight of 569.67 g/mol. Its IUPAC name is 3-[4-[(2R,3S,4S,5S,6S)-6-(fluoromethyl)-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxyphenyl]-N-methylbenzamide.

Molecular Properties

Compound Name3-[4-[(2R,3S,4S,5S,6S)-6-(fluoromethyl)-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxyphenyl]-N-methylbenzamide
PubChem CID90441592
Molecular FormulaC35H36FNO5
Molecular Weight569.67 g/mol
Exact Mass569.26
IUPAC Name3-[4-[(2R,3S,4S,5S,6S)-6-(fluoromethyl)-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxyphenyl]-N-methylbenzamide
SMILESCNC(=O)c1cccc(-c2ccc(O[C@H]3O[C@H](CF)[C@@H](C)[C@H](OCc4ccccc4)[C@@H]3OCc3ccccc3)cc2)c1
InChIInChI=1S/C35H36FNO5/c1-24-31(21-36)42-35(41-30-18-16-27(17-19-30)28-14-9-15-29(20-28)34(38)37-2)33(40-23-26-12-7-4-8-13-26)32(24)39-22-25-10-5-3-6-11-25/h3-20,24,31-33,35H,21-23H2,1-2H3,(H,37,38)/t24-,31-,32+,33+,35+/m1/s1
InChIKeyIUMQCELSFGELEI-YZOHKOTNSA-N
XLogP6.59
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.67
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[4-[(2R,3S,4S,5S,6S)-6-(fluoromethyl)-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxyphenyl]-N-methylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-methyl-3-[4-[(2R,3S,4S,5S,6S)-3,4,5-tributoxy-6-(fluoromethyl)oxan-2-yl]oxyphenyl]benzamide
CID 90443530
(3S,6R)-2-(fluoromethyl)-6-(4-methylphenoxy)-3,4,5-tris(phenylmethoxy)oxane
CID 134423333
[2-(4-carboniodidoyloxyphenoxy)-5-methyl-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] benzoate
CID 134277184
[5-methyl-6-(4-nitrophenoxy)-3,4-bis(phenylmethoxy)oxan-2-yl]methanol
CID 135024884
methyl 3-[4-[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyphenyl]benzoate
CID 46837524
N-methyl-3-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyphenyl]benzamide
CID 85471104
[(2R,3R,4S,5R,6S)-6-phenoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol
CID 101199897
[5-benzoyloxy-3-hydroxy-2-(phenylmethoxymethyl)-6-(4-phenylphenoxy)oxan-4-yl] benzoate
CID 123417894
3-[4-(hydroxymethyl)phenyl]-N-methylbenzamide
CID 172740220
3-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-N-[2-[[3-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoyl]amino]ethyl]benzamide
CID 71074312
[(2R,3R,4S,5S,6R)-5-benzoyloxy-6-(4-methoxyphenoxy)-2-methyl-4-phenylmethoxyoxan-3-yl] benzoate
CID 102405341
1-[2-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-[(4-phenylphenyl)methoxymethyl]oxan-2-yl]oxyphenyl]ethanone
CID 70137852

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2R,3S,4S,5S,6S)-6-(fluoromethyl)-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxyphenyl]-N-methylbenzamide?
The IUPAC name of 3-[4-[(2R,3S,4S,5S,6S)-6-(fluoromethyl)-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxyphenyl]-N-methylbenzamide (CID 90441592) is 3-[4-[(2R,3S,4S,5S,6S)-6-(fluoromethyl)-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxyphenyl]-N-methylbenzamide.
What is the SMILES notation for 3-[4-[(2R,3S,4S,5S,6S)-6-(fluoromethyl)-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxyphenyl]-N-methylbenzamide?
The canonical SMILES for 3-[4-[(2R,3S,4S,5S,6S)-6-(fluoromethyl)-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxyphenyl]-N-methylbenzamide is CNC(=O)c1cccc(-c2ccc(O[C@H]3O[C@H](CF)[C@@H](C)[C@H](OCc4ccccc4)[C@@H]3OCc3ccccc3)cc2)c1.
What is the InChIKey of 3-[4-[(2R,3S,4S,5S,6S)-6-(fluoromethyl)-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxyphenyl]-N-methylbenzamide?
The InChIKey is IUMQCELSFGELEI-YZOHKOTNSA-N. The full InChI is InChI=1S/C35H36FNO5/c1-24-31(21-36)42-35(41-30-18-16-27(17-19-30)28-14-9-15-29(20-28)34(38)37-2)33(40-23-26-12-7-4-8-13-26)32(24)39-22-25-10-5-3-6-11-25/h3-20,24,31-33,35H,21-23H2,1-2H3,(H,37,38)/t24-,31-,32+,33+,35+/m1/s1.
What are the key properties of 3-[4-[(2R,3S,4S,5S,6S)-6-(fluoromethyl)-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxyphenyl]-N-methylbenzamide?
3-[4-[(2R,3S,4S,5S,6S)-6-(fluoromethyl)-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxyphenyl]-N-methylbenzamide has a molecular weight of 569.67 g/mol, XLogP of 6.59, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2R,3S,4S,5S,6S)-6-(fluoromethyl)-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxyphenyl]-N-methylbenzamide is sourced from PubChem (CID 90441592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).