1-[(2R,3R,4R)-2,3,5-trifluoro-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]ethanone

C28H28F3NO4 — CID 70147532

IUPAC1-[(2R,3R,4R)-2,3,5-trifluoro-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1C(F)[C@@H](OCc2ccccc2)[C@](F)(OCc2ccccc2)[C@]1(F)COCc1ccccc1
InChIInChI=1S/C28H28F3NO4/c1-21(33)32-26(29)25(35-18-23-13-7-3-8-14-23)28(31,36-19-24-15-9-4-10-16-24)27(32,30)20-34-17-22-11-5-2-6-12-22/h2-16,25-26H,17-20H2,1H3/t25-,26?,27+,28+/m1/s1
InChIKeyAEHAABAAXZYNBH-LBSFNXSNSA-N
MW499.53 g/mol
LogP5.49
Rot. Bonds10

About 1-[(2R,3R,4R)-2,3,5-trifluoro-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]ethanone

1-[(2R,3R,4R)-2,3,5-trifluoro-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]ethanone (PubChem CID 70147532) has the molecular formula C28H28F3NO4 and a molecular weight of 499.53 g/mol. Its IUPAC name is 1-[(2R,3R,4R)-2,3,5-trifluoro-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2R,3R,4R)-2,3,5-trifluoro-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]ethanone
PubChem CID70147532
Molecular FormulaC28H28F3NO4
Molecular Weight499.53 g/mol
Exact Mass499.20
IUPAC Name1-[(2R,3R,4R)-2,3,5-trifluoro-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1C(F)[C@@H](OCc2ccccc2)[C@](F)(OCc2ccccc2)[C@]1(F)COCc1ccccc1
InChIInChI=1S/C28H28F3NO4/c1-21(33)32-26(29)25(35-18-23-13-7-3-8-14-23)28(31,36-19-24-15-9-4-10-16-24)27(32,30)20-34-17-22-11-5-2-6-12-22/h2-16,25-26H,17-20H2,1H3/t25-,26?,27+,28+/m1/s1
InChIKeyAEHAABAAXZYNBH-LBSFNXSNSA-N
XLogP5.49
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.53
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4R)-2,3,5-trifluoro-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 1-[(2R,3R,4R)-2,3,5-trifluoro-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]ethanone (CID 70147532) is 1-[(2R,3R,4R)-2,3,5-trifluoro-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-[(2R,3R,4R)-2,3,5-trifluoro-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-[(2R,3R,4R)-2,3,5-trifluoro-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]ethanone is CC(=O)N1C(F)[C@@H](OCc2ccccc2)[C@](F)(OCc2ccccc2)[C@]1(F)COCc1ccccc1.
What is the InChIKey of 1-[(2R,3R,4R)-2,3,5-trifluoro-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]ethanone?
The InChIKey is AEHAABAAXZYNBH-LBSFNXSNSA-N. The full InChI is InChI=1S/C28H28F3NO4/c1-21(33)32-26(29)25(35-18-23-13-7-3-8-14-23)28(31,36-19-24-15-9-4-10-16-24)27(32,30)20-34-17-22-11-5-2-6-12-22/h2-16,25-26H,17-20H2,1H3/t25-,26?,27+,28+/m1/s1.
What are the key properties of 1-[(2R,3R,4R)-2,3,5-trifluoro-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]ethanone?
1-[(2R,3R,4R)-2,3,5-trifluoro-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]ethanone has a molecular weight of 499.53 g/mol, XLogP of 5.49, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,4R)-2,3,5-trifluoro-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 70147532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).