2-(3,5-difluorophenyl)-1-[(3R,4R)-3-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]ethanone

C20H28F2N2O3 — CID 72862266

IUPAC2-(3,5-difluorophenyl)-1-[(3R,4R)-3-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]ethanone
SMILESC[C@@H]1CN(C[C@@H]2CN(C(=O)Cc3cc(F)cc(F)c3)C[C@@H]2CO)C[C@H](C)O1
InChIInChI=1S/C20H28F2N2O3/c1-13-7-23(8-14(2)27-13)9-16-10-24(11-17(16)12-25)20(26)5-15-3-18(21)6-19(22)4-15/h3-4,6,13-14,16-17,25H,5,7-12H2,1-2H3/t13-,14+,16-,17-/m1/s1
InChIKeyICPHHLNVQCLUFA-YALNPMBYSA-N
MW382.45 g/mol
LogP1.68
Rot. Bonds5

About 2-(3,5-difluorophenyl)-1-[(3R,4R)-3-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]ethanone

2-(3,5-difluorophenyl)-1-[(3R,4R)-3-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]ethanone (PubChem CID 72862266) has the molecular formula C20H28F2N2O3 and a molecular weight of 382.45 g/mol. Its IUPAC name is 2-(3,5-difluorophenyl)-1-[(3R,4R)-3-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3,5-difluorophenyl)-1-[(3R,4R)-3-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]ethanone
PubChem CID72862266
Molecular FormulaC20H28F2N2O3
Molecular Weight382.45 g/mol
Exact Mass382.21
IUPAC Name2-(3,5-difluorophenyl)-1-[(3R,4R)-3-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]ethanone
SMILESC[C@@H]1CN(C[C@@H]2CN(C(=O)Cc3cc(F)cc(F)c3)C[C@@H]2CO)C[C@H](C)O1
InChIInChI=1S/C20H28F2N2O3/c1-13-7-23(8-14(2)27-13)9-16-10-24(11-17(16)12-25)20(26)5-15-3-18(21)6-19(22)4-15/h3-4,6,13-14,16-17,25H,5,7-12H2,1-2H3/t13-,14+,16-,17-/m1/s1
InChIKeyICPHHLNVQCLUFA-YALNPMBYSA-N
XLogP1.68
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.45
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(3,5-difluorophenyl)-1-[(3R,4R)-3-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-difluorophenyl)-1-[(3R,4R)-3-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(3,5-difluorophenyl)-1-[(3R,4R)-3-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]ethanone (CID 72862266) is 2-(3,5-difluorophenyl)-1-[(3R,4R)-3-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(3,5-difluorophenyl)-1-[(3R,4R)-3-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(3,5-difluorophenyl)-1-[(3R,4R)-3-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]ethanone is C[C@@H]1CN(C[C@@H]2CN(C(=O)Cc3cc(F)cc(F)c3)C[C@@H]2CO)C[C@H](C)O1.
What is the InChIKey of 2-(3,5-difluorophenyl)-1-[(3R,4R)-3-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]ethanone?
The InChIKey is ICPHHLNVQCLUFA-YALNPMBYSA-N. The full InChI is InChI=1S/C20H28F2N2O3/c1-13-7-23(8-14(2)27-13)9-16-10-24(11-17(16)12-25)20(26)5-15-3-18(21)6-19(22)4-15/h3-4,6,13-14,16-17,25H,5,7-12H2,1-2H3/t13-,14+,16-,17-/m1/s1.
What are the key properties of 2-(3,5-difluorophenyl)-1-[(3R,4R)-3-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]ethanone?
2-(3,5-difluorophenyl)-1-[(3R,4R)-3-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]ethanone has a molecular weight of 382.45 g/mol, XLogP of 1.68, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-difluorophenyl)-1-[(3R,4R)-3-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 72862266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).