N-[2-(1,1-difluoropropyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide

C32H37F2NO5 — CID 123759978

IUPACN-[2-(1,1-difluoropropyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
SMILESCCC(F)(F)C1OC(COCc2ccccc2)C(OCc2ccccc2)C(OCc2ccccc2)C1NC(C)=O
InChIInChI=1S/C32H37F2NO5/c1-3-32(33,34)31-28(35-23(2)36)30(39-21-26-17-11-6-12-18-26)29(38-20-25-15-9-5-10-16-25)27(40-31)22-37-19-24-13-7-4-8-14-24/h4-18,27-31H,3,19-22H2,1-2H3,(H,35,36)
InChIKeyLFPDCKJGBRYZCN-UHFFFAOYSA-N
MW553.65 g/mol
LogP5.69
Rot. Bonds13

About N-[2-(1,1-difluoropropyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide

N-[2-(1,1-difluoropropyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide (PubChem CID 123759978) has the molecular formula C32H37F2NO5 and a molecular weight of 553.65 g/mol. Its IUPAC name is N-[2-(1,1-difluoropropyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide.

Molecular Properties

Compound NameN-[2-(1,1-difluoropropyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
PubChem CID123759978
Molecular FormulaC32H37F2NO5
Molecular Weight553.65 g/mol
Exact Mass553.26
IUPAC NameN-[2-(1,1-difluoropropyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
SMILESCCC(F)(F)C1OC(COCc2ccccc2)C(OCc2ccccc2)C(OCc2ccccc2)C1NC(C)=O
InChIInChI=1S/C32H37F2NO5/c1-3-32(33,34)31-28(35-23(2)36)30(39-21-26-17-11-6-12-18-26)29(38-20-25-15-9-5-10-16-25)27(40-31)22-37-19-24-13-7-4-8-14-24/h4-18,27-31H,3,19-22H2,1-2H3,(H,35,36)
InChIKeyLFPDCKJGBRYZCN-UHFFFAOYSA-N
XLogP5.69
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.65
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

alpha-D-Glucopyranose, 2-(acetylamino)-2-deoxy-6-O-(triphenylmethyl)-, 1,3,4-triacetate
CID 2817438
[(2R,3S,4R,5R,6R)-5-acetamido-4-acetyloxy-6-prop-2-enoxy-2-(trityloxymethyl)oxan-3-yl] acetate
CID 11273307
2,2,2-trifluoro-N-[(1R,2R)-1-phenyl-1-[(1S)-1-phenylbut-3-enoxy]propan-2-yl]acetamide
CID 15737566
N-[2-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
CID 313289
Galactose, 2-acetamido-2-deoxy-1,3,4,6-tetrabenzyl-
CID 314448
N-[5-fluoro-2,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
CID 14017623
2,2,2-trifluoro-N-[(1R,2R)-1-phenyl-1-[(1E,3S)-1-phenylhexa-1,5-dien-3-yl]oxypropan-2-yl]acetamide
CID 15737565
N-[(1R,2R,3S,4R)-1-(1,3-dithian-2-yl)-4-[(2R)-oxiran-2-yl]-2,3,4-tris(phenylmethoxy)butyl]-2,2,2-trifluoroacetamide
CID 23642965
N-[3-[(2R,3R,4R,5S,6R)-3-acetamido-4-phenylmethoxy-6-(phenylmethoxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypropyl]-2,2,2-trifluoroacetamide
CID 91321792
2-Acetamido-3,4,6-tribenzyl-2-deoxy-d-glucopyranosyl fluoride
CID 129854204
2,2,2-trifluoro-N-[1-[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]prop-2-enyl]acetamide
CID 134831714
[(3S,6R)-6-bis(phenylmethoxy)phosphoryloxy-2-methylidene-4-(phenylmethoxymethoxy)-5-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate
CID 134831975

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,1-difluoropropyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide?
The IUPAC name of N-[2-(1,1-difluoropropyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide (CID 123759978) is N-[2-(1,1-difluoropropyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide.
What is the SMILES notation for N-[2-(1,1-difluoropropyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide?
The canonical SMILES for N-[2-(1,1-difluoropropyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide is CCC(F)(F)C1OC(COCc2ccccc2)C(OCc2ccccc2)C(OCc2ccccc2)C1NC(C)=O.
What is the InChIKey of N-[2-(1,1-difluoropropyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide?
The InChIKey is LFPDCKJGBRYZCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37F2NO5/c1-3-32(33,34)31-28(35-23(2)36)30(39-21-26-17-11-6-12-18-26)29(38-20-25-15-9-5-10-16-25)27(40-31)22-37-19-24-13-7-4-8-14-24/h4-18,27-31H,3,19-22H2,1-2H3,(H,35,36).
What are the key properties of N-[2-(1,1-difluoropropyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide?
N-[2-(1,1-difluoropropyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide has a molecular weight of 553.65 g/mol, XLogP of 5.69, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,1-difluoropropyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide is sourced from PubChem (CID 123759978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).