N-[(2R,3R,4S,6S)-6-ethoxy-3-hydroxy-2-(trifluoromethyl)oxan-4-yl]-2,2,2-trifluoro-N-[(1R)-1-phenylethyl]acetamide

C36H42F12N2O8 — CID 139190435

IUPACN-[(2R,3R,4S,6S)-6-ethoxy-3-hydroxy-2-(trifluoromethyl)oxan-4-yl]-2,2,2-trifluoro-N-[(1R)-1-phenylethyl]acetamide
SMILESCCO[C@@H]1C[C@H](N(C(=O)C(F)(F)F)[C@H](C)c2ccccc2)[C@@H](O)[C@H](C(F)(F)F)O1.CCO[C@@H]1C[C@H](N(C(=O)C(F)(F)F)[C@H](C)c2ccccc2)[C@@H](O)[C@H](C(F)(F)F)O1
InChIInChI=1S/2C18H21F6NO4/c2*1-3-28-13-9-12(14(26)15(29-13)17(19,20)21)25(16(27)18(22,23)24)10(2)11-7-5-4-6-8-11/h2*4-8,10,12-15,26H,3,9H2,1-2H3/t2*10-,12+,13+,14-,15-/m11/s1
InChIKeyJRHOYMLGZYOFOO-MQRHCQHPSA-N
MW858.71 g/mol
LogP7.16
Rot. Bonds10

About N-[(2R,3R,4S,6S)-6-ethoxy-3-hydroxy-2-(trifluoromethyl)oxan-4-yl]-2,2,2-trifluoro-N-[(1R)-1-phenylethyl]acetamide

N-[(2R,3R,4S,6S)-6-ethoxy-3-hydroxy-2-(trifluoromethyl)oxan-4-yl]-2,2,2-trifluoro-N-[(1R)-1-phenylethyl]acetamide (PubChem CID 139190435) has the molecular formula C36H42F12N2O8 and a molecular weight of 858.71 g/mol. Its IUPAC name is N-[(2R,3R,4S,6S)-6-ethoxy-3-hydroxy-2-(trifluoromethyl)oxan-4-yl]-2,2,2-trifluoro-N-[(1R)-1-phenylethyl]acetamide.

Molecular Properties

Compound NameN-[(2R,3R,4S,6S)-6-ethoxy-3-hydroxy-2-(trifluoromethyl)oxan-4-yl]-2,2,2-trifluoro-N-[(1R)-1-phenylethyl]acetamide
PubChem CID139190435
Molecular FormulaC36H42F12N2O8
Molecular Weight858.71 g/mol
Exact Mass858.27
IUPAC NameN-[(2R,3R,4S,6S)-6-ethoxy-3-hydroxy-2-(trifluoromethyl)oxan-4-yl]-2,2,2-trifluoro-N-[(1R)-1-phenylethyl]acetamide
SMILESCCO[C@@H]1C[C@H](N(C(=O)C(F)(F)F)[C@H](C)c2ccccc2)[C@@H](O)[C@H](C(F)(F)F)O1.CCO[C@@H]1C[C@H](N(C(=O)C(F)(F)F)[C@H](C)c2ccccc2)[C@@H](O)[C@H](C(F)(F)F)O1
InChIInChI=1S/2C18H21F6NO4/c2*1-3-28-13-9-12(14(26)15(29-13)17(19,20)21)25(16(27)18(22,23)24)10(2)11-7-5-4-6-8-11/h2*4-8,10,12-15,26H,3,9H2,1-2H3/t2*10-,12+,13+,14-,15-/m11/s1
InChIKeyJRHOYMLGZYOFOO-MQRHCQHPSA-N
XLogP7.16
TPSA118.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500858.71
LogP ≤ 57.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[(2R,3R,4S,6S)-6-ethoxy-3-hydroxy-2-(trifluoromethyl)oxan-4-yl]-2,2,2-trifluoro-N-[(1R)-1-phenylethyl]acetamide with MolForge

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Related Compounds

N-[(2R,3R,4S,6S)-6-ethoxy-3-hydroxy-2-(trifluoromethyl)oxan-4-yl]-2,2,2-trifluoro-N-[(1R)-1-phenylethyl]acetamide
CID 11697647
2,2,2-trifluoro-N-[[(2S,5S,6R)-5-iodo-6-[(2R,3S,6S)-3-iodo-6-[[[(1S)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]methyl]oxan-2-yl]oxyoxan-2-yl]methyl]-N-[(1S)-1-phenylethyl]acetamide
CID 10605739
2,2,2-trifluoro-N-[[(2S,5S,6R)-5-iodo-6-[(2R,3S,6S)-3-iodo-6-[[[(1R)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]methyl]oxan-2-yl]oxyoxan-2-yl]methyl]-N-[(1R)-1-phenylethyl]acetamide
CID 21582442
(2R,6R)-4-(dibenzylamino)-2-methoxy-6-methyloxan-3-ol
CID 122579649
4-(Dibenzylamino)-6-methyl-2-propan-2-yloxyoxan-3-ol
CID 134310462
(2R)-4-(dibenzylamino)-6-methyl-2-propan-2-yloxyoxan-3-ol
CID 140848009
4-(Dibenzylamino)-2-ethoxy-6-methyloxan-3-ol
CID 155349217
benzyl-[1,3-bis[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]propan-2-yl]carbamic acid
CID 169785002

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3R,4S,6S)-6-ethoxy-3-hydroxy-2-(trifluoromethyl)oxan-4-yl]-2,2,2-trifluoro-N-[(1R)-1-phenylethyl]acetamide?
The IUPAC name of N-[(2R,3R,4S,6S)-6-ethoxy-3-hydroxy-2-(trifluoromethyl)oxan-4-yl]-2,2,2-trifluoro-N-[(1R)-1-phenylethyl]acetamide (CID 139190435) is N-[(2R,3R,4S,6S)-6-ethoxy-3-hydroxy-2-(trifluoromethyl)oxan-4-yl]-2,2,2-trifluoro-N-[(1R)-1-phenylethyl]acetamide.
What is the SMILES notation for N-[(2R,3R,4S,6S)-6-ethoxy-3-hydroxy-2-(trifluoromethyl)oxan-4-yl]-2,2,2-trifluoro-N-[(1R)-1-phenylethyl]acetamide?
The canonical SMILES for N-[(2R,3R,4S,6S)-6-ethoxy-3-hydroxy-2-(trifluoromethyl)oxan-4-yl]-2,2,2-trifluoro-N-[(1R)-1-phenylethyl]acetamide is CCO[C@@H]1C[C@H](N(C(=O)C(F)(F)F)[C@H](C)c2ccccc2)[C@@H](O)[C@H](C(F)(F)F)O1.CCO[C@@H]1C[C@H](N(C(=O)C(F)(F)F)[C@H](C)c2ccccc2)[C@@H](O)[C@H](C(F)(F)F)O1.
What is the InChIKey of N-[(2R,3R,4S,6S)-6-ethoxy-3-hydroxy-2-(trifluoromethyl)oxan-4-yl]-2,2,2-trifluoro-N-[(1R)-1-phenylethyl]acetamide?
The InChIKey is JRHOYMLGZYOFOO-MQRHCQHPSA-N. The full InChI is InChI=1S/2C18H21F6NO4/c2*1-3-28-13-9-12(14(26)15(29-13)17(19,20)21)25(16(27)18(22,23)24)10(2)11-7-5-4-6-8-11/h2*4-8,10,12-15,26H,3,9H2,1-2H3/t2*10-,12+,13+,14-,15-/m11/s1.
What are the key properties of N-[(2R,3R,4S,6S)-6-ethoxy-3-hydroxy-2-(trifluoromethyl)oxan-4-yl]-2,2,2-trifluoro-N-[(1R)-1-phenylethyl]acetamide?
N-[(2R,3R,4S,6S)-6-ethoxy-3-hydroxy-2-(trifluoromethyl)oxan-4-yl]-2,2,2-trifluoro-N-[(1R)-1-phenylethyl]acetamide has a molecular weight of 858.71 g/mol, XLogP of 7.16, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3R,4S,6S)-6-ethoxy-3-hydroxy-2-(trifluoromethyl)oxan-4-yl]-2,2,2-trifluoro-N-[(1R)-1-phenylethyl]acetamide is sourced from PubChem (CID 139190435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).