N-[(2S,3S,4S,5R,6R)-2-[3,5-bis(trifluoromethyl)phenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

C16H17F6NO6 — CID 124727827

IUPACN-[(2S,3S,4S,5R,6R)-2-[3,5-bis(trifluoromethyl)phenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
SMILESCC(=O)N[C@@H]1[C@H](Oc2cc(C(F)(F)F)cc(C(F)(F)F)c2)O[C@H](CO)[C@H](O)[C@H]1O
InChIInChI=1S/C16H17F6NO6/c1-6(25)23-11-13(27)12(26)10(5-24)29-14(11)28-9-3-7(15(17,18)19)2-8(4-9)16(20,21)22/h2-4,10-14,24,26-27H,5H2,1H3,(H,23,25)/t10-,11+,12+,13+,14-/m1/s1
InChIKeySMWDBPKQNHBCGZ-IKOXMDCHSA-N
MW433.30 g/mol
LogP1.05
Rot. Bonds4

About N-[(2S,3S,4S,5R,6R)-2-[3,5-bis(trifluoromethyl)phenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

N-[(2S,3S,4S,5R,6R)-2-[3,5-bis(trifluoromethyl)phenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide (PubChem CID 124727827) has the molecular formula C16H17F6NO6 and a molecular weight of 433.30 g/mol. Its IUPAC name is N-[(2S,3S,4S,5R,6R)-2-[3,5-bis(trifluoromethyl)phenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide.

Molecular Properties

Compound NameN-[(2S,3S,4S,5R,6R)-2-[3,5-bis(trifluoromethyl)phenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
PubChem CID124727827
Molecular FormulaC16H17F6NO6
Molecular Weight433.30 g/mol
Exact Mass433.10
IUPAC NameN-[(2S,3S,4S,5R,6R)-2-[3,5-bis(trifluoromethyl)phenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
SMILESCC(=O)N[C@@H]1[C@H](Oc2cc(C(F)(F)F)cc(C(F)(F)F)c2)O[C@H](CO)[C@H](O)[C@H]1O
InChIInChI=1S/C16H17F6NO6/c1-6(25)23-11-13(27)12(26)10(5-24)29-14(11)28-9-3-7(15(17,18)19)2-8(4-9)16(20,21)22/h2-4,10-14,24,26-27H,5H2,1H3,(H,23,25)/t10-,11+,12+,13+,14-/m1/s1
InChIKeySMWDBPKQNHBCGZ-IKOXMDCHSA-N
XLogP1.05
TPSA108.25 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.30
LogP ≤ 51.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid
CID 129408718
N-[(2S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-methoxyphenoxy)oxan-3-yl]acetamide
CID 70894252
N-[(3S)-2-(4-aminophenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 153314272
N-[(2S,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-methoxyphenoxy)oxan-3-yl]acetamide
CID 6542879
N-[(2R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-methoxyphenoxy)oxan-3-yl]acetamide
CID 70894255
N-[2-(4-acetamidophenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 3126957
N-[(2S,3S,4R,5R,6R)-2-(4-acetamidophenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 124724080
N-[2-(4-formylphenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 5134324
N-[(2S,3S,4S,5R,6R)-2-(3-ethylphenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 124722065
N-[4,5-dihydroxy-6-(hydroxymethyl)-2-(3-hydroxynaphthalen-2-yl)oxyoxan-3-yl]acetamide
CID 118070349
N-[(2S,3R,4R,5S,6R)-2-[4-[(2R)-butan-2-yl]phenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 7082695
N-[(2S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[4-[[(5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]phenoxy]oxan-3-yl]acetamide
CID 129024027

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S,4S,5R,6R)-2-[3,5-bis(trifluoromethyl)phenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?
The IUPAC name of N-[(2S,3S,4S,5R,6R)-2-[3,5-bis(trifluoromethyl)phenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide (CID 124727827) is N-[(2S,3S,4S,5R,6R)-2-[3,5-bis(trifluoromethyl)phenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide.
What is the SMILES notation for N-[(2S,3S,4S,5R,6R)-2-[3,5-bis(trifluoromethyl)phenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?
The canonical SMILES for N-[(2S,3S,4S,5R,6R)-2-[3,5-bis(trifluoromethyl)phenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide is CC(=O)N[C@@H]1[C@H](Oc2cc(C(F)(F)F)cc(C(F)(F)F)c2)O[C@H](CO)[C@H](O)[C@H]1O.
What is the InChIKey of N-[(2S,3S,4S,5R,6R)-2-[3,5-bis(trifluoromethyl)phenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?
The InChIKey is SMWDBPKQNHBCGZ-IKOXMDCHSA-N. The full InChI is InChI=1S/C16H17F6NO6/c1-6(25)23-11-13(27)12(26)10(5-24)29-14(11)28-9-3-7(15(17,18)19)2-8(4-9)16(20,21)22/h2-4,10-14,24,26-27H,5H2,1H3,(H,23,25)/t10-,11+,12+,13+,14-/m1/s1.
What are the key properties of N-[(2S,3S,4S,5R,6R)-2-[3,5-bis(trifluoromethyl)phenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?
N-[(2S,3S,4S,5R,6R)-2-[3,5-bis(trifluoromethyl)phenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide has a molecular weight of 433.30 g/mol, XLogP of 1.05, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S,4S,5R,6R)-2-[3,5-bis(trifluoromethyl)phenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide is sourced from PubChem (CID 124727827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).