N-[(1R,2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-8-oxabicyclo[3.2.1]octan-2-yl]-3,3,3-trifluoropropanamide

C32H34F3NO5 — CID 129015325

IUPACN-[(1R,2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-8-oxabicyclo[3.2.1]octan-2-yl]-3,3,3-trifluoropropanamide
SMILESO=C(CC(F)(F)F)N[C@@H]1[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@]2(COCc3ccccc3)CC[C@H]1O2
InChIInChI=1S/C32H34F3NO5/c33-32(34,35)18-27(37)36-28-26-16-17-31(41-26,22-38-19-23-10-4-1-5-11-23)30(40-21-25-14-8-3-9-15-25)29(28)39-20-24-12-6-2-7-13-24/h1-15,26,28-30H,16-22H2,(H,36,37)/t26-,28+,29-,30-,31-/m1/s1
InChIKeyPCEFNZBOESETDM-YJWURLRRSA-N
MW569.62 g/mol
LogP5.74
Rot. Bonds12

About N-[(1R,2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-8-oxabicyclo[3.2.1]octan-2-yl]-3,3,3-trifluoropropanamide

N-[(1R,2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-8-oxabicyclo[3.2.1]octan-2-yl]-3,3,3-trifluoropropanamide (PubChem CID 129015325) has the molecular formula C32H34F3NO5 and a molecular weight of 569.62 g/mol. Its IUPAC name is N-[(1R,2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-8-oxabicyclo[3.2.1]octan-2-yl]-3,3,3-trifluoropropanamide.

Molecular Properties

Compound NameN-[(1R,2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-8-oxabicyclo[3.2.1]octan-2-yl]-3,3,3-trifluoropropanamide
PubChem CID129015325
Molecular FormulaC32H34F3NO5
Molecular Weight569.62 g/mol
Exact Mass569.24
IUPAC NameN-[(1R,2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-8-oxabicyclo[3.2.1]octan-2-yl]-3,3,3-trifluoropropanamide
SMILESO=C(CC(F)(F)F)N[C@@H]1[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@]2(COCc3ccccc3)CC[C@H]1O2
InChIInChI=1S/C32H34F3NO5/c33-32(34,35)18-27(37)36-28-26-16-17-31(41-26,22-38-19-23-10-4-1-5-11-23)30(40-21-25-14-8-3-9-15-25)29(28)39-20-24-12-6-2-7-13-24/h1-15,26,28-30H,16-22H2,(H,36,37)/t26-,28+,29-,30-,31-/m1/s1
InChIKeyPCEFNZBOESETDM-YJWURLRRSA-N
XLogP5.74
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.62
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(1R,2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-8-oxabicyclo[3.2.1]octan-2-yl]-3,3,3-trifluoropropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-8-oxabicyclo[3.2.1]octan-2-yl]-3,3,3-trifluoropropanamide?
The IUPAC name of N-[(1R,2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-8-oxabicyclo[3.2.1]octan-2-yl]-3,3,3-trifluoropropanamide (CID 129015325) is N-[(1R,2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-8-oxabicyclo[3.2.1]octan-2-yl]-3,3,3-trifluoropropanamide.
What is the SMILES notation for N-[(1R,2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-8-oxabicyclo[3.2.1]octan-2-yl]-3,3,3-trifluoropropanamide?
The canonical SMILES for N-[(1R,2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-8-oxabicyclo[3.2.1]octan-2-yl]-3,3,3-trifluoropropanamide is O=C(CC(F)(F)F)N[C@@H]1[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@]2(COCc3ccccc3)CC[C@H]1O2.
What is the InChIKey of N-[(1R,2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-8-oxabicyclo[3.2.1]octan-2-yl]-3,3,3-trifluoropropanamide?
The InChIKey is PCEFNZBOESETDM-YJWURLRRSA-N. The full InChI is InChI=1S/C32H34F3NO5/c33-32(34,35)18-27(37)36-28-26-16-17-31(41-26,22-38-19-23-10-4-1-5-11-23)30(40-21-25-14-8-3-9-15-25)29(28)39-20-24-12-6-2-7-13-24/h1-15,26,28-30H,16-22H2,(H,36,37)/t26-,28+,29-,30-,31-/m1/s1.
What are the key properties of N-[(1R,2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-8-oxabicyclo[3.2.1]octan-2-yl]-3,3,3-trifluoropropanamide?
N-[(1R,2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-8-oxabicyclo[3.2.1]octan-2-yl]-3,3,3-trifluoropropanamide has a molecular weight of 569.62 g/mol, XLogP of 5.74, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-8-oxabicyclo[3.2.1]octan-2-yl]-3,3,3-trifluoropropanamide is sourced from PubChem (CID 129015325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).