2,2,2-trifluoro-N-[(3S,4S,5R,6S)-5-methyl-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]acetamide

C23H26F3NO4 — CID 174153791

IUPAC2,2,2-trifluoro-N-[(3S,4S,5R,6S)-5-methyl-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
SMILESCC1[C@@H](COCc2ccccc2)OC[C@H](NC(=O)C(F)(F)F)[C@H]1OCc1ccccc1
InChIInChI=1S/C23H26F3NO4/c1-16-20(15-29-12-17-8-4-2-5-9-17)30-14-19(27-22(28)23(24,25)26)21(16)31-13-18-10-6-3-7-11-18/h2-11,16,19-21H,12-15H2,1H3,(H,27,28)/t16?,19-,20+,21-/m0/s1
InChIKeyYIJDKSHZIDDPSL-DTHFOOOUSA-N
MW437.46 g/mol
LogP3.87
Rot. Bonds8

About 2,2,2-trifluoro-N-[(3S,4S,5R,6S)-5-methyl-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]acetamide

2,2,2-trifluoro-N-[(3S,4S,5R,6S)-5-methyl-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]acetamide (PubChem CID 174153791) has the molecular formula C23H26F3NO4 and a molecular weight of 437.46 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[(3S,4S,5R,6S)-5-methyl-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[(3S,4S,5R,6S)-5-methyl-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
PubChem CID174153791
Molecular FormulaC23H26F3NO4
Molecular Weight437.46 g/mol
Exact Mass437.18
IUPAC Name2,2,2-trifluoro-N-[(3S,4S,5R,6S)-5-methyl-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
SMILESCC1[C@@H](COCc2ccccc2)OC[C@H](NC(=O)C(F)(F)F)[C@H]1OCc1ccccc1
InChIInChI=1S/C23H26F3NO4/c1-16-20(15-29-12-17-8-4-2-5-9-17)30-14-19(27-22(28)23(24,25)26)21(16)31-13-18-10-6-3-7-11-18/h2-11,16,19-21H,12-15H2,1H3,(H,27,28)/t16?,19-,20+,21-/m0/s1
InChIKeyYIJDKSHZIDDPSL-DTHFOOOUSA-N
XLogP3.87
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.46
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,2,2-trifluoro-N-[(3S,4R,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-phenylmethoxyoxan-3-yl]acetamide
CID 176815952
N-[(3S,4R,5R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
CID 163997809
[(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)-5-acetamido-3-methyl-4-phenylmethoxyoxan-2-yl]methyl acetate
CID 66677372
[(3S,4R)-5-acetamido-3-methyl-4-phenylmethoxyoxan-2-yl]methyl hydrogen sulfate
CID 87102883
5-[(2R,4R,5R)-4-methyl-5-phenylmethoxy-6-(phenylmethoxymethyl)-3-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]oxypentanoic acid
CID 167569149
N-[4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]-1,1,1-trifluoromethanesulfonamide
CID 166975304
[(3R,4R,5R,6S)-5-methyl-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]methanamine
CID 170420233
2,2,2-trifluoro-N-[(1S,6R)-6-(phenylmethoxymethyl)cyclohex-3-en-1-yl]acetamide
CID 101136351
5-methyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane
CID 166975544
[(3R,4S)-5-acetamido-3,4-bis(phenylmethoxy)oxan-2-yl]methyl sulfate
CID 140519564

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[(3S,4S,5R,6S)-5-methyl-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[(3S,4S,5R,6S)-5-methyl-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]acetamide (CID 174153791) is 2,2,2-trifluoro-N-[(3S,4S,5R,6S)-5-methyl-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[(3S,4S,5R,6S)-5-methyl-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[(3S,4S,5R,6S)-5-methyl-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]acetamide is CC1[C@@H](COCc2ccccc2)OC[C@H](NC(=O)C(F)(F)F)[C@H]1OCc1ccccc1.
What is the InChIKey of 2,2,2-trifluoro-N-[(3S,4S,5R,6S)-5-methyl-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]acetamide?
The InChIKey is YIJDKSHZIDDPSL-DTHFOOOUSA-N. The full InChI is InChI=1S/C23H26F3NO4/c1-16-20(15-29-12-17-8-4-2-5-9-17)30-14-19(27-22(28)23(24,25)26)21(16)31-13-18-10-6-3-7-11-18/h2-11,16,19-21H,12-15H2,1H3,(H,27,28)/t16?,19-,20+,21-/m0/s1.
What are the key properties of 2,2,2-trifluoro-N-[(3S,4S,5R,6S)-5-methyl-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]acetamide?
2,2,2-trifluoro-N-[(3S,4S,5R,6S)-5-methyl-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]acetamide has a molecular weight of 437.46 g/mol, XLogP of 3.87, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[(3S,4S,5R,6S)-5-methyl-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]acetamide is sourced from PubChem (CID 174153791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).