(2R,3R,4S,5S,6R)-2-[2-[(4-ethylphenyl)methyl]-4-(trifluoromethyl)anilino]-6-(hydroxymethyl)oxane-3,4,5-triol

C22H26F3NO5 — CID 11236048

IUPAC(2R,3R,4S,5S,6R)-2-[2-[(4-ethylphenyl)methyl]-4-(trifluoromethyl)anilino]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCc1ccc(Cc2cc(C(F)(F)F)ccc2N[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C22H26F3NO5/c1-2-12-3-5-13(6-4-12)9-14-10-15(22(23,24)25)7-8-16(14)26-21-20(30)19(29)18(28)17(11-27)31-21/h3-8,10,17-21,26-30H,2,9,11H2,1H3/t17-,18-,19+,20-,21-/m1/s1
InChIKeyVIEYBYVFSLJDHT-YMQHIKHWSA-N
MW441.45 g/mol
LogP2.07
Rot. Bonds6

About (2R,3R,4S,5S,6R)-2-[2-[(4-ethylphenyl)methyl]-4-(trifluoromethyl)anilino]-6-(hydroxymethyl)oxane-3,4,5-triol

(2R,3R,4S,5S,6R)-2-[2-[(4-ethylphenyl)methyl]-4-(trifluoromethyl)anilino]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 11236048) has the molecular formula C22H26F3NO5 and a molecular weight of 441.45 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-2-[2-[(4-ethylphenyl)methyl]-4-(trifluoromethyl)anilino]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4S,5S,6R)-2-[2-[(4-ethylphenyl)methyl]-4-(trifluoromethyl)anilino]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID11236048
Molecular FormulaC22H26F3NO5
Molecular Weight441.45 g/mol
Exact Mass441.18
IUPAC Name(2R,3R,4S,5S,6R)-2-[2-[(4-ethylphenyl)methyl]-4-(trifluoromethyl)anilino]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCc1ccc(Cc2cc(C(F)(F)F)ccc2N[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C22H26F3NO5/c1-2-12-3-5-13(6-4-12)9-14-10-15(22(23,24)25)7-8-16(14)26-21-20(30)19(29)18(28)17(11-27)31-21/h3-8,10,17-21,26-30H,2,9,11H2,1H3/t17-,18-,19+,20-,21-/m1/s1
InChIKeyVIEYBYVFSLJDHT-YMQHIKHWSA-N
XLogP2.07
TPSA102.18 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.45
LogP ≤ 52.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

(3R,5S)-2-[2-[(4-ethylphenyl)methyl]anilino]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71017732
(2S,3S,4R,5S,6S)-2-[4,5-dimethyl-2-[[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]anilino]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 51443483
2-[4-chloro-3-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 123268965
(2S,3R,4R,5S,6R)-2-[4-cyclopropyl-3-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 59267202
2-[[4-(2-hydroxypropan-2-yl)phenyl]methyl]-4-[(2S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile
CID 24867204
(2S,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[4-(trifluoromethoxy)anilino]oxane-3,4,5-triol
CID 7123854
(2S,3S,4R,5R,6R)-2-(hydroxymethyl)-6-[4-(trifluoromethoxy)anilino]oxane-3,4,5-triol
CID 706168
(2S,3R,4R,5S,6R)-2-[3-[(4-ethylphenyl)methyl]-4-ethynylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 139468409
(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-(2-methyl-4-nitroanilino)oxane-3,4,5-triol
CID 7069539
(2R,3R,4S,5S,6R)-2-[4-[(4-ethylphenyl)methyl]-5-methylthiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 53472875
(2S,5R)-2-[4-[[(2R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]anilino]-5-(hydroxymethyl)oxolane-3,4-diol
CID 11836445
(2S,3S,4R,5R,6R)-2-(hydroxymethyl)-6-(4-methyl-2-nitroanilino)oxane-3,4,5-triol
CID 7300074

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S,6R)-2-[2-[(4-ethylphenyl)methyl]-4-(trifluoromethyl)anilino]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2R,3R,4S,5S,6R)-2-[2-[(4-ethylphenyl)methyl]-4-(trifluoromethyl)anilino]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 11236048) is (2R,3R,4S,5S,6R)-2-[2-[(4-ethylphenyl)methyl]-4-(trifluoromethyl)anilino]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4S,5S,6R)-2-[2-[(4-ethylphenyl)methyl]-4-(trifluoromethyl)anilino]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2R,3R,4S,5S,6R)-2-[2-[(4-ethylphenyl)methyl]-4-(trifluoromethyl)anilino]-6-(hydroxymethyl)oxane-3,4,5-triol is CCc1ccc(Cc2cc(C(F)(F)F)ccc2N[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1.
What is the InChIKey of (2R,3R,4S,5S,6R)-2-[2-[(4-ethylphenyl)methyl]-4-(trifluoromethyl)anilino]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is VIEYBYVFSLJDHT-YMQHIKHWSA-N. The full InChI is InChI=1S/C22H26F3NO5/c1-2-12-3-5-13(6-4-12)9-14-10-15(22(23,24)25)7-8-16(14)26-21-20(30)19(29)18(28)17(11-27)31-21/h3-8,10,17-21,26-30H,2,9,11H2,1H3/t17-,18-,19+,20-,21-/m1/s1.
What are the key properties of (2R,3R,4S,5S,6R)-2-[2-[(4-ethylphenyl)methyl]-4-(trifluoromethyl)anilino]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2R,3R,4S,5S,6R)-2-[2-[(4-ethylphenyl)methyl]-4-(trifluoromethyl)anilino]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 441.45 g/mol, XLogP of 2.07, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S,6R)-2-[2-[(4-ethylphenyl)methyl]-4-(trifluoromethyl)anilino]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 11236048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).