[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone

C17H23F3N2O3 — CID 70734585

IUPAC[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
SMILESCN(CCO)C[C@@H]1CN(C(=O)c2cccc(C(F)(F)F)c2)C[C@@H]1CO
InChIInChI=1S/C17H23F3N2O3/c1-21(5-6-23)8-13-9-22(10-14(13)11-24)16(25)12-3-2-4-15(7-12)17(18,19)20/h2-4,7,13-14,23-24H,5-6,8-11H2,1H3/t13-,14-/m1/s1
InChIKeyBFXDKUKOKNIFCX-ZIAGYGMSSA-N
MW360.38 g/mol
LogP1.31
Rot. Bonds6

About [(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone

[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone (PubChem CID 70734585) has the molecular formula C17H23F3N2O3 and a molecular weight of 360.38 g/mol. Its IUPAC name is [(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
PubChem CID70734585
Molecular FormulaC17H23F3N2O3
Molecular Weight360.38 g/mol
Exact Mass360.17
IUPAC Name[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
SMILESCN(CCO)C[C@@H]1CN(C(=O)c2cccc(C(F)(F)F)c2)C[C@@H]1CO
InChIInChI=1S/C17H23F3N2O3/c1-21(5-6-23)8-13-9-22(10-14(13)11-24)16(25)12-3-2-4-15(7-12)17(18,19)20/h2-4,7,13-14,23-24H,5-6,8-11H2,1H3/t13-,14-/m1/s1
InChIKeyBFXDKUKOKNIFCX-ZIAGYGMSSA-N
XLogP1.31
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.38
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(difluoromethoxy)phenyl]-[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 70728998
[(3R,4R)-3-[[2-(dimethylamino)ethyl-methylamino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(3-fluorophenyl)methanone
CID 70711935
[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]-(3-methylphenyl)methanone
CID 70714550
1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
CID 70787444
[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(1-methylindol-2-yl)methanone
CID 70755454
1-[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(2,4,6-trifluorophenyl)ethanone
CID 70753516
[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(2-hydroxy-4-methylphenyl)methanone
CID 72884687
(3-ethylsulfonylazetidin-1-yl)-[3-(trifluoromethyl)phenyl]methanone
CID 121164314
[3-[[2-(dimethylamino)ethyl-methylamino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(3-hydroxy-4-methylphenyl)methanone
CID 78086880
1-benzoxepin-4-yl-[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 70784421
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone;hydrochloride
CID 120743867
(4-tert-butylphenyl)-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 70761967

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone (CID 70734585) is [(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone is CN(CCO)C[C@@H]1CN(C(=O)c2cccc(C(F)(F)F)c2)C[C@@H]1CO.
What is the InChIKey of [(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone?
The InChIKey is BFXDKUKOKNIFCX-ZIAGYGMSSA-N. The full InChI is InChI=1S/C17H23F3N2O3/c1-21(5-6-23)8-13-9-22(10-14(13)11-24)16(25)12-3-2-4-15(7-12)17(18,19)20/h2-4,7,13-14,23-24H,5-6,8-11H2,1H3/t13-,14-/m1/s1.
What are the key properties of [(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone?
[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone has a molecular weight of 360.38 g/mol, XLogP of 1.31, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 70734585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).