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

C29H31F2NO5 — CID 14560981

IUPACN-[(2S,3R,4R,6R)-5,5-difluoro-2,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
SMILESCC(=O)N[C@H]1[C@@H](OCc2ccccc2)O[C@H](COCc2ccccc2)C(F)(F)[C@@H]1OCc1ccccc1
InChIInChI=1S/C29H31F2NO5/c1-21(33)32-26-27(35-18-23-13-7-3-8-14-23)29(30,31)25(20-34-17-22-11-5-2-6-12-22)37-28(26)36-19-24-15-9-4-10-16-24/h2-16,25-28H,17-20H2,1H3,(H,32,33)/t25-,26-,27-,28+/m1/s1
InChIKeyGHDRXQZNKJBIRF-HPQIJTKRSA-N
MW511.57 g/mol
LogP4.87
Rot. Bonds11

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

N-[(2S,3R,4R,6R)-5,5-difluoro-2,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide (PubChem CID 14560981) has the molecular formula C29H31F2NO5 and a molecular weight of 511.57 g/mol. Its IUPAC name is N-[(2S,3R,4R,6R)-5,5-difluoro-2,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide.

Molecular Properties

Compound NameN-[(2S,3R,4R,6R)-5,5-difluoro-2,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
PubChem CID14560981
Molecular FormulaC29H31F2NO5
Molecular Weight511.57 g/mol
Exact Mass511.22
IUPAC NameN-[(2S,3R,4R,6R)-5,5-difluoro-2,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
SMILESCC(=O)N[C@H]1[C@@H](OCc2ccccc2)O[C@H](COCc2ccccc2)C(F)(F)[C@@H]1OCc1ccccc1
InChIInChI=1S/C29H31F2NO5/c1-21(33)32-26-27(35-18-23-13-7-3-8-14-23)29(30,31)25(20-34-17-22-11-5-2-6-12-22)37-28(26)36-19-24-15-9-4-10-16-24/h2-16,25-28H,17-20H2,1H3,(H,32,33)/t25-,26-,27-,28+/m1/s1
InChIKeyGHDRXQZNKJBIRF-HPQIJTKRSA-N
XLogP4.87
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.57
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R,4R,6R)-5,5-difluoro-2,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide?
The IUPAC name of N-[(2S,3R,4R,6R)-5,5-difluoro-2,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide (CID 14560981) is N-[(2S,3R,4R,6R)-5,5-difluoro-2,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide.
What is the SMILES notation for N-[(2S,3R,4R,6R)-5,5-difluoro-2,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide?
The canonical SMILES for N-[(2S,3R,4R,6R)-5,5-difluoro-2,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide is CC(=O)N[C@H]1[C@@H](OCc2ccccc2)O[C@H](COCc2ccccc2)C(F)(F)[C@@H]1OCc1ccccc1.
What is the InChIKey of N-[(2S,3R,4R,6R)-5,5-difluoro-2,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide?
The InChIKey is GHDRXQZNKJBIRF-HPQIJTKRSA-N. The full InChI is InChI=1S/C29H31F2NO5/c1-21(33)32-26-27(35-18-23-13-7-3-8-14-23)29(30,31)25(20-34-17-22-11-5-2-6-12-22)37-28(26)36-19-24-15-9-4-10-16-24/h2-16,25-28H,17-20H2,1H3,(H,32,33)/t25-,26-,27-,28+/m1/s1.
What are the key properties of N-[(2S,3R,4R,6R)-5,5-difluoro-2,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide?
N-[(2S,3R,4R,6R)-5,5-difluoro-2,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide has a molecular weight of 511.57 g/mol, XLogP of 4.87, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R,4R,6R)-5,5-difluoro-2,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide is sourced from PubChem (CID 14560981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).