1-[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(2,4,6-trifluorophenyl)ethanone

C17H23F3N2O3 — CID 70753516

IUPAC1-[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(2,4,6-trifluorophenyl)ethanone
SMILESCN(CCO)C[C@@H]1CN(C(=O)Cc2c(F)cc(F)cc2F)C[C@@H]1CO
InChIInChI=1S/C17H23F3N2O3/c1-21(2-3-23)7-11-8-22(9-12(11)10-24)17(25)6-14-15(19)4-13(18)5-16(14)20/h4-5,11-12,23-24H,2-3,6-10H2,1H3/t11-,12-/m1/s1
InChIKeyGUYMJHCIHFUMPS-VXGBXAGGSA-N
MW360.38 g/mol
LogP0.64
Rot. Bonds7

About 1-[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(2,4,6-trifluorophenyl)ethanone

1-[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(2,4,6-trifluorophenyl)ethanone (PubChem CID 70753516) has the molecular formula C17H23F3N2O3 and a molecular weight of 360.38 g/mol. Its IUPAC name is 1-[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(2,4,6-trifluorophenyl)ethanone.

Molecular Properties

Compound Name1-[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(2,4,6-trifluorophenyl)ethanone
PubChem CID70753516
Molecular FormulaC17H23F3N2O3
Molecular Weight360.38 g/mol
Exact Mass360.17
IUPAC Name1-[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(2,4,6-trifluorophenyl)ethanone
SMILESCN(CCO)C[C@@H]1CN(C(=O)Cc2c(F)cc(F)cc2F)C[C@@H]1CO
InChIInChI=1S/C17H23F3N2O3/c1-21(2-3-23)7-11-8-22(9-12(11)10-24)17(25)6-14-15(19)4-13(18)5-16(14)20/h4-5,11-12,23-24H,2-3,6-10H2,1H3/t11-,12-/m1/s1
InChIKeyGUYMJHCIHFUMPS-VXGBXAGGSA-N
XLogP0.64
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.38
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3,5-difluorophenyl)-1-[(3R,4R)-3-[[ethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 70783404
1-[(3R,4R)-3-[[2-(dimethylamino)ethyl-methylamino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(3-fluoro-4-methylphenyl)ethanone
CID 72864547
2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-1-[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 70781219
1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-hydroxypiperidin-1-yl)methyl]pyrrolidin-1-yl]-2-(2,4,6-trifluorophenyl)ethanone
CID 72914351
1-[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridin-4-ylpropan-1-one
CID 70713701
[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(2-hydroxy-4-methylphenyl)methanone
CID 72884687
[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 70734585
1-[(3R,4R)-3-[[ethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-[4-(hydroxymethyl)phenyl]ethanone
CID 70721950
1-[(3R,4R)-3-[[ethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-3-(2-fluorophenyl)propan-1-one
CID 72883432
[(3R,4R)-3-[[2-(dimethylamino)ethyl-methylamino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(3-fluorophenyl)methanone
CID 70711935
2-[[(3R,4R)-1-[(2,4-dichlorophenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]methyl-methylamino]ethanol
CID 70766428
1-(4-methylpiperidin-1-yl)-2-(2,4,6-trifluorophenyl)ethanone
CID 110487580

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(2,4,6-trifluorophenyl)ethanone?
The IUPAC name of 1-[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(2,4,6-trifluorophenyl)ethanone (CID 70753516) is 1-[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(2,4,6-trifluorophenyl)ethanone.
What is the SMILES notation for 1-[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(2,4,6-trifluorophenyl)ethanone?
The canonical SMILES for 1-[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(2,4,6-trifluorophenyl)ethanone is CN(CCO)C[C@@H]1CN(C(=O)Cc2c(F)cc(F)cc2F)C[C@@H]1CO.
What is the InChIKey of 1-[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(2,4,6-trifluorophenyl)ethanone?
The InChIKey is GUYMJHCIHFUMPS-VXGBXAGGSA-N. The full InChI is InChI=1S/C17H23F3N2O3/c1-21(2-3-23)7-11-8-22(9-12(11)10-24)17(25)6-14-15(19)4-13(18)5-16(14)20/h4-5,11-12,23-24H,2-3,6-10H2,1H3/t11-,12-/m1/s1.
What are the key properties of 1-[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(2,4,6-trifluorophenyl)ethanone?
1-[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(2,4,6-trifluorophenyl)ethanone has a molecular weight of 360.38 g/mol, XLogP of 0.64, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(2,4,6-trifluorophenyl)ethanone is sourced from PubChem (CID 70753516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).