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

C19H20F3NO6 — CID 164835814

IUPAC(2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[2-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]phenoxy]oxane-3,4,5-triol
SMILESCc1cc(-c2ccc(C(F)(F)F)nc2)ccc1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C19H20F3NO6/c1-9-6-10(11-3-5-14(23-7-11)19(20,21)22)2-4-12(9)28-18-17(27)16(26)15(25)13(8-24)29-18/h2-7,13,15-18,24-27H,8H2,1H3/t13-,15-,16+,17+,18+/m1/s1
InChIKeyUOGRSCGJOZINJT-MWIANEHASA-N
MW415.36 g/mol
LogP1.25
Rot. Bonds4

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

(2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[2-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]phenoxy]oxane-3,4,5-triol (PubChem CID 164835814) has the molecular formula C19H20F3NO6 and a molecular weight of 415.36 g/mol. Its IUPAC name is (2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[2-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]phenoxy]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[2-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]phenoxy]oxane-3,4,5-triol
PubChem CID164835814
Molecular FormulaC19H20F3NO6
Molecular Weight415.36 g/mol
Exact Mass415.12
IUPAC Name(2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[2-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]phenoxy]oxane-3,4,5-triol
SMILESCc1cc(-c2ccc(C(F)(F)F)nc2)ccc1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C19H20F3NO6/c1-9-6-10(11-3-5-14(23-7-11)19(20,21)22)2-4-12(9)28-18-17(27)16(26)15(25)13(8-24)29-18/h2-7,13,15-18,24-27H,8H2,1H3/t13-,15-,16+,17+,18+/m1/s1
InChIKeyUOGRSCGJOZINJT-MWIANEHASA-N
XLogP1.25
TPSA112.27 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.36
LogP ≤ 51.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

(2R,3S,4S,5S,6R)-2-[4-[5-fluoro-6-(trifluoromethyl)-3-pyridinyl]-2-methylphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 164835835
(2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[2-methyl-4-[6-(trifluoromethyl)pyrazin-2-yl]phenoxy]oxane-3,4,5-triol
CID 164835828
(2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[4-(6-methoxy-3-pyridinyl)-2-methylphenoxy]oxane-3,4,5-triol
CID 164835810
(2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[2-(trifluoromethyl)-4-[5-(trifluoromethyl)pyrazin-2-yl]phenoxy]oxane-3,4,5-triol
CID 155412739
methyl 5-[3-methyl-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]pyridine-3-carboxylate
CID 130455356
2-[4-[5-[hydroxy(methoxy)methyl]-3-pyridinyl]-2-methylphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 163443034
6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 130469527
1-N,3-N-dimethyl-5-[3-(trifluoromethyl)-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzene-1,3-dicarboxamide
CID 57413591
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]oxyoxane-3,4,5-triol
CID 54556781
2-[7-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1-oxoisoquinolin-2-yl]acetic acid
CID 121355439
(2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[4-[3-(trifluoromethyl)phenyl]phenoxy]oxane-3,4,5-triol
CID 46838629
2-(hydroxymethyl)-6-[4-[3-(trifluoromethyl)phenyl]phenoxy]oxane-3,4,5-triol
CID 56681453

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[2-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]phenoxy]oxane-3,4,5-triol?
The IUPAC name of (2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[2-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]phenoxy]oxane-3,4,5-triol (CID 164835814) is (2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[2-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]phenoxy]oxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[2-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]phenoxy]oxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[2-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]phenoxy]oxane-3,4,5-triol is Cc1cc(-c2ccc(C(F)(F)F)nc2)ccc1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O.
What is the InChIKey of (2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[2-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]phenoxy]oxane-3,4,5-triol?
The InChIKey is UOGRSCGJOZINJT-MWIANEHASA-N. The full InChI is InChI=1S/C19H20F3NO6/c1-9-6-10(11-3-5-14(23-7-11)19(20,21)22)2-4-12(9)28-18-17(27)16(26)15(25)13(8-24)29-18/h2-7,13,15-18,24-27H,8H2,1H3/t13-,15-,16+,17+,18+/m1/s1.
What are the key properties of (2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[2-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]phenoxy]oxane-3,4,5-triol?
(2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[2-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]phenoxy]oxane-3,4,5-triol has a molecular weight of 415.36 g/mol, XLogP of 1.25, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[2-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]phenoxy]oxane-3,4,5-triol is sourced from PubChem (CID 164835814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).