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

C22H23F4NO4 — CID 15907800

IUPAC2,2,2-trifluoro-N-[(2S,3R,4R,5R,6S)-5-fluoro-2-methyl-4,6-bis(phenylmethoxy)oxan-3-yl]acetamide
SMILESC[C@@H]1O[C@H](OCc2ccccc2)[C@H](F)[C@H](OCc2ccccc2)[C@@H]1NC(=O)C(F)(F)F
InChIInChI=1S/C22H23F4NO4/c1-14-18(27-21(28)22(24,25)26)19(29-12-15-8-4-2-5-9-15)17(23)20(31-14)30-13-16-10-6-3-7-11-16/h2-11,14,17-20H,12-13H2,1H3,(H,27,28)/t14-,17+,18+,19-,20-/m0/s1
InChIKeyJXNCKABAOJNMJS-UYYRZJCPSA-N
MW441.42 g/mol
LogP3.92
Rot. Bonds7

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

2,2,2-trifluoro-N-[(2S,3R,4R,5R,6S)-5-fluoro-2-methyl-4,6-bis(phenylmethoxy)oxan-3-yl]acetamide (PubChem CID 15907800) has the molecular formula C22H23F4NO4 and a molecular weight of 441.42 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[(2S,3R,4R,5R,6S)-5-fluoro-2-methyl-4,6-bis(phenylmethoxy)oxan-3-yl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[(2S,3R,4R,5R,6S)-5-fluoro-2-methyl-4,6-bis(phenylmethoxy)oxan-3-yl]acetamide
PubChem CID15907800
Molecular FormulaC22H23F4NO4
Molecular Weight441.42 g/mol
Exact Mass441.16
IUPAC Name2,2,2-trifluoro-N-[(2S,3R,4R,5R,6S)-5-fluoro-2-methyl-4,6-bis(phenylmethoxy)oxan-3-yl]acetamide
SMILESC[C@@H]1O[C@H](OCc2ccccc2)[C@H](F)[C@H](OCc2ccccc2)[C@@H]1NC(=O)C(F)(F)F
InChIInChI=1S/C22H23F4NO4/c1-14-18(27-21(28)22(24,25)26)19(29-12-15-8-4-2-5-9-15)17(23)20(31-14)30-13-16-10-6-3-7-11-16/h2-11,14,17-20H,12-13H2,1H3,(H,27,28)/t14-,17+,18+,19-,20-/m0/s1
InChIKeyJXNCKABAOJNMJS-UYYRZJCPSA-N
XLogP3.92
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.42
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[(2S,3R,4R,5R,6S)-5-fluoro-2-methyl-4,6-bis(phenylmethoxy)oxan-3-yl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[(2S,3R,4R,5R,6S)-5-fluoro-2-methyl-4,6-bis(phenylmethoxy)oxan-3-yl]acetamide (CID 15907800) is 2,2,2-trifluoro-N-[(2S,3R,4R,5R,6S)-5-fluoro-2-methyl-4,6-bis(phenylmethoxy)oxan-3-yl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[(2S,3R,4R,5R,6S)-5-fluoro-2-methyl-4,6-bis(phenylmethoxy)oxan-3-yl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[(2S,3R,4R,5R,6S)-5-fluoro-2-methyl-4,6-bis(phenylmethoxy)oxan-3-yl]acetamide is C[C@@H]1O[C@H](OCc2ccccc2)[C@H](F)[C@H](OCc2ccccc2)[C@@H]1NC(=O)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-N-[(2S,3R,4R,5R,6S)-5-fluoro-2-methyl-4,6-bis(phenylmethoxy)oxan-3-yl]acetamide?
The InChIKey is JXNCKABAOJNMJS-UYYRZJCPSA-N. The full InChI is InChI=1S/C22H23F4NO4/c1-14-18(27-21(28)22(24,25)26)19(29-12-15-8-4-2-5-9-15)17(23)20(31-14)30-13-16-10-6-3-7-11-16/h2-11,14,17-20H,12-13H2,1H3,(H,27,28)/t14-,17+,18+,19-,20-/m0/s1.
What are the key properties of 2,2,2-trifluoro-N-[(2S,3R,4R,5R,6S)-5-fluoro-2-methyl-4,6-bis(phenylmethoxy)oxan-3-yl]acetamide?
2,2,2-trifluoro-N-[(2S,3R,4R,5R,6S)-5-fluoro-2-methyl-4,6-bis(phenylmethoxy)oxan-3-yl]acetamide has a molecular weight of 441.42 g/mol, XLogP of 3.92, 7 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-[(2S,3R,4R,5R,6S)-5-fluoro-2-methyl-4,6-bis(phenylmethoxy)oxan-3-yl]acetamide is sourced from PubChem (CID 15907800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).