(2S,3R,4R,5S,6R)-2-[4-amino-3-[[4-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol

C21H22F5NO5 — CID 89261040

IUPAC(2S,3R,4R,5S,6R)-2-[4-amino-3-[[4-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESNc1ccc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc(C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C21H22F5NO5/c22-20(23,21(24,25)26)13-4-1-10(2-5-13)7-12-8-11(3-6-14(12)27)19-18(31)17(30)16(29)15(9-28)32-19/h1-6,8,15-19,28-31H,7,9,27H2/t15-,16-,17+,18-,19+/m1/s1
InChIKeyXMUAODQHNBALSM-FQBWVUSXSA-N
MW463.40 g/mol
LogP2.03
Rot. Bonds5

About (2S,3R,4R,5S,6R)-2-[4-amino-3-[[4-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4R,5S,6R)-2-[4-amino-3-[[4-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 89261040) has the molecular formula C21H22F5NO5 and a molecular weight of 463.40 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2-[4-amino-3-[[4-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5S,6R)-2-[4-amino-3-[[4-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID89261040
Molecular FormulaC21H22F5NO5
Molecular Weight463.40 g/mol
Exact Mass463.14
IUPAC Name(2S,3R,4R,5S,6R)-2-[4-amino-3-[[4-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESNc1ccc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc(C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C21H22F5NO5/c22-20(23,21(24,25)26)13-4-1-10(2-5-13)7-12-8-11(3-6-14(12)27)19-18(31)17(30)16(29)15(9-28)32-19/h1-6,8,15-19,28-31H,7,9,27H2/t15-,16-,17+,18-,19+/m1/s1
InChIKeyXMUAODQHNBALSM-FQBWVUSXSA-N
XLogP2.03
TPSA116.17 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.40
LogP ≤ 52.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze (2S,3R,4R,5S,6R)-2-[4-amino-3-[[4-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Related Compounds

(2S,3R,4R,5S,6R)-2-[4-amino-3-[(4-ethynylphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 89067443
(2S,3R,4R,5S,6R)-2-[4-amino-3-[(4-ethylsulfonylphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 89322171
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-amino-3-[(4-cyclohexyloxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 89261022
(2S,3R,4R,5S,6R)-2-[4-cyclopropyl-3-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 59267202
(2S,3R,4R,5S,6R)-2-[4-amino-3-[(4-ethyl-2,6-difluorophenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 89261051
(3R,5S)-2-[4-chloro-3-[(4-fluorophenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 174314453
2-[[4-(2-hydroxypropan-2-yl)phenyl]methyl]-4-[(2S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile
CID 24867204
(2S,3R,4R,5S,6R)-2-[4-fluoro-3-[(4-phenylphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 86267855
(3R,4R,5S,6R)-2-[3-[(4-ethynylphenyl)methyl]-4-fluorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 154283673
(2S,3R,4R,5S,6R)-2-[4-cyclopropyl-3-[(4-cyclopropylphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 59267208
2-[[4-(hydroxymethyl)phenyl]methyl]-4-[(2S,3R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile
CID 143574228

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6R)-2-[4-amino-3-[[4-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5S,6R)-2-[4-amino-3-[[4-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 89261040) is (2S,3R,4R,5S,6R)-2-[4-amino-3-[[4-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5S,6R)-2-[4-amino-3-[[4-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5S,6R)-2-[4-amino-3-[[4-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is Nc1ccc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc(C(F)(F)C(F)(F)F)cc1.
What is the InChIKey of (2S,3R,4R,5S,6R)-2-[4-amino-3-[[4-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is XMUAODQHNBALSM-FQBWVUSXSA-N. The full InChI is InChI=1S/C21H22F5NO5/c22-20(23,21(24,25)26)13-4-1-10(2-5-13)7-12-8-11(3-6-14(12)27)19-18(31)17(30)16(29)15(9-28)32-19/h1-6,8,15-19,28-31H,7,9,27H2/t15-,16-,17+,18-,19+/m1/s1.
What are the key properties of (2S,3R,4R,5S,6R)-2-[4-amino-3-[[4-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4R,5S,6R)-2-[4-amino-3-[[4-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 463.40 g/mol, XLogP of 2.03, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S,6R)-2-[4-amino-3-[[4-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 89261040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).