2,2,2-trifluoro-N-[(3S,4R,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-phenylmethoxyoxan-3-yl]acetamide

C15H18F3NO5 — CID 176815952

IUPAC2,2,2-trifluoro-N-[(3S,4R,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-phenylmethoxyoxan-3-yl]acetamide
SMILESO=C(N[C@H]1CO[C@H](CO)[C@H](O)[C@@H]1OCc1ccccc1)C(F)(F)F
InChIInChI=1S/C15H18F3NO5/c16-15(17,18)14(22)19-10-8-23-11(6-20)12(21)13(10)24-7-9-4-2-1-3-5-9/h1-5,10-13,20-21H,6-8H2,(H,19,22)/t10-,11+,12-,13+/m0/s1
InChIKeyDQHATSQEODAOGH-QNWHQSFQSA-N
MW349.31 g/mol
LogP0.37
Rot. Bonds5

About 2,2,2-trifluoro-N-[(3S,4R,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-phenylmethoxyoxan-3-yl]acetamide

2,2,2-trifluoro-N-[(3S,4R,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-phenylmethoxyoxan-3-yl]acetamide (PubChem CID 176815952) has the molecular formula C15H18F3NO5 and a molecular weight of 349.31 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[(3S,4R,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-phenylmethoxyoxan-3-yl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[(3S,4R,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-phenylmethoxyoxan-3-yl]acetamide
PubChem CID176815952
Molecular FormulaC15H18F3NO5
Molecular Weight349.31 g/mol
Exact Mass349.11
IUPAC Name2,2,2-trifluoro-N-[(3S,4R,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-phenylmethoxyoxan-3-yl]acetamide
SMILESO=C(N[C@H]1CO[C@H](CO)[C@H](O)[C@@H]1OCc1ccccc1)C(F)(F)F
InChIInChI=1S/C15H18F3NO5/c16-15(17,18)14(22)19-10-8-23-11(6-20)12(21)13(10)24-7-9-4-2-1-3-5-9/h1-5,10-13,20-21H,6-8H2,(H,19,22)/t10-,11+,12-,13+/m0/s1
InChIKeyDQHATSQEODAOGH-QNWHQSFQSA-N
XLogP0.37
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.31
LogP ≤ 50.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2,2,2-trifluoro-N-[(3S,4S,5R,6S)-5-methyl-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
CID 174153791
N-[(2R,3R,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]-2,2,2-trifluoroacetamide
CID 125035200
N-[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]-2,2,2-trifluoroacetamide
CID 124525772
phenyl N-[(3R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate
CID 166975430
[(3S,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]carbamic acid
CID 166681867
[(3R,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]carbamic acid
CID 166681876
(3S,4R,5S,6S)-6-(hydroxymethyl)-4-phenylmethoxyoxane-2,3,5-triol
CID 154701983
(2R,3S,4S,5R,6R)-6-(hydroxymethyl)-4-phenylmethoxyoxane-2,3,5-triol
CID 10973150
N-[(3S,4R,5R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
CID 163997809
(2S,3S,4S,5S,6R)-6-[(2R,3R,4R,5R,6S)-5-hydroxy-6-(hydroxymethyl)-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-2-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-3-ol
CID 99694818
N-[(4aR,6R,7R,8R,8aR)-8-hydroxy-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-2,2,2-trifluoroacetamide
CID 175533594
(2R,3R,4S,5R)-2-(hydroxymethyl)-5-methyl-4-phenylmethoxyoxolan-3-ol
CID 58747870

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[(3S,4R,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-phenylmethoxyoxan-3-yl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[(3S,4R,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-phenylmethoxyoxan-3-yl]acetamide (CID 176815952) is 2,2,2-trifluoro-N-[(3S,4R,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-phenylmethoxyoxan-3-yl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[(3S,4R,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-phenylmethoxyoxan-3-yl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[(3S,4R,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-phenylmethoxyoxan-3-yl]acetamide is O=C(N[C@H]1CO[C@H](CO)[C@H](O)[C@@H]1OCc1ccccc1)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-N-[(3S,4R,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-phenylmethoxyoxan-3-yl]acetamide?
The InChIKey is DQHATSQEODAOGH-QNWHQSFQSA-N. The full InChI is InChI=1S/C15H18F3NO5/c16-15(17,18)14(22)19-10-8-23-11(6-20)12(21)13(10)24-7-9-4-2-1-3-5-9/h1-5,10-13,20-21H,6-8H2,(H,19,22)/t10-,11+,12-,13+/m0/s1.
What are the key properties of 2,2,2-trifluoro-N-[(3S,4R,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-phenylmethoxyoxan-3-yl]acetamide?
2,2,2-trifluoro-N-[(3S,4R,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-phenylmethoxyoxan-3-yl]acetamide has a molecular weight of 349.31 g/mol, XLogP of 0.37, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[(3S,4R,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-phenylmethoxyoxan-3-yl]acetamide is sourced from PubChem (CID 176815952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).