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

C20H22F3NO6 — CID 89260775

IUPAC(2S,3R,5S,6R)-2-[4-amino-3-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESNc1ccc([C@@H]2O[C@H](CO)[C@@H](O)C(O)[C@H]2O)cc1Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C20H22F3NO6/c21-20(22,23)30-13-4-1-10(2-5-13)7-12-8-11(3-6-14(12)24)19-18(28)17(27)16(26)15(9-25)29-19/h1-6,8,15-19,25-28H,7,9,24H2/t15-,16-,17?,18-,19+/m1/s1
InChIKeyCVGBIXXMFKXNQK-SCIMBWJRSA-N
MW429.39 g/mol
LogP1.27
Rot. Bonds5

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

(2S,3R,5S,6R)-2-[4-amino-3-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 89260775) has the molecular formula C20H22F3NO6 and a molecular weight of 429.39 g/mol. Its IUPAC name is (2S,3R,5S,6R)-2-[4-amino-3-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,5S,6R)-2-[4-amino-3-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID89260775
Molecular FormulaC20H22F3NO6
Molecular Weight429.39 g/mol
Exact Mass429.14
IUPAC Name(2S,3R,5S,6R)-2-[4-amino-3-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESNc1ccc([C@@H]2O[C@H](CO)[C@@H](O)C(O)[C@H]2O)cc1Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C20H22F3NO6/c21-20(22,23)30-13-4-1-10(2-5-13)7-12-8-11(3-6-14(12)24)19-18(28)17(27)16(26)15(9-25)29-19/h1-6,8,15-19,25-28H,7,9,24H2/t15-,16-,17?,18-,19+/m1/s1
InChIKeyCVGBIXXMFKXNQK-SCIMBWJRSA-N
XLogP1.27
TPSA125.40 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.39
LogP ≤ 51.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,5S,6R)-2-[4-amino-3-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,5S,6R)-2-[4-amino-3-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 89260775) is (2S,3R,5S,6R)-2-[4-amino-3-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,5S,6R)-2-[4-amino-3-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,5S,6R)-2-[4-amino-3-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is Nc1ccc([C@@H]2O[C@H](CO)[C@@H](O)C(O)[C@H]2O)cc1Cc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of (2S,3R,5S,6R)-2-[4-amino-3-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is CVGBIXXMFKXNQK-SCIMBWJRSA-N. The full InChI is InChI=1S/C20H22F3NO6/c21-20(22,23)30-13-4-1-10(2-5-13)7-12-8-11(3-6-14(12)24)19-18(28)17(27)16(26)15(9-25)29-19/h1-6,8,15-19,25-28H,7,9,24H2/t15-,16-,17?,18-,19+/m1/s1.
What are the key properties of (2S,3R,5S,6R)-2-[4-amino-3-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,5S,6R)-2-[4-amino-3-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 429.39 g/mol, XLogP of 1.27, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,5S,6R)-2-[4-amino-3-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 89260775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).