2-[4-(hydroxymethyl)phenoxy]-1-[3-[4-(2,2,2-trifluoroethyl)anilino]pyrrolidin-1-yl]ethanone

C21H23F3N2O3 — CID 145415459

IUPAC2-[4-(hydroxymethyl)phenoxy]-1-[3-[4-(2,2,2-trifluoroethyl)anilino]pyrrolidin-1-yl]ethanone
SMILESO=C(COc1ccc(CO)cc1)N1CCC(Nc2ccc(CC(F)(F)F)cc2)C1
InChIInChI=1S/C21H23F3N2O3/c22-21(23,24)11-15-1-5-17(6-2-15)25-18-9-10-26(12-18)20(28)14-29-19-7-3-16(13-27)4-8-19/h1-8,18,25,27H,9-14H2
InChIKeyGGMPGMKCPGGJSF-UHFFFAOYSA-N
MW408.42 g/mol
LogP3.38
Rot. Bonds7

About 2-[4-(hydroxymethyl)phenoxy]-1-[3-[4-(2,2,2-trifluoroethyl)anilino]pyrrolidin-1-yl]ethanone

2-[4-(hydroxymethyl)phenoxy]-1-[3-[4-(2,2,2-trifluoroethyl)anilino]pyrrolidin-1-yl]ethanone (PubChem CID 145415459) has the molecular formula C21H23F3N2O3 and a molecular weight of 408.42 g/mol. Its IUPAC name is 2-[4-(hydroxymethyl)phenoxy]-1-[3-[4-(2,2,2-trifluoroethyl)anilino]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[4-(hydroxymethyl)phenoxy]-1-[3-[4-(2,2,2-trifluoroethyl)anilino]pyrrolidin-1-yl]ethanone
PubChem CID145415459
Molecular FormulaC21H23F3N2O3
Molecular Weight408.42 g/mol
Exact Mass408.17
IUPAC Name2-[4-(hydroxymethyl)phenoxy]-1-[3-[4-(2,2,2-trifluoroethyl)anilino]pyrrolidin-1-yl]ethanone
SMILESO=C(COc1ccc(CO)cc1)N1CCC(Nc2ccc(CC(F)(F)F)cc2)C1
InChIInChI=1S/C21H23F3N2O3/c22-21(23,24)11-15-1-5-17(6-2-15)25-18-9-10-26(12-18)20(28)14-29-19-7-3-16(13-27)4-8-19/h1-8,18,25,27H,9-14H2
InChIKeyGGMPGMKCPGGJSF-UHFFFAOYSA-N
XLogP3.38
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.42
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-anilinopyrrolidin-1-yl)-2-[4-(trifluoromethyl)phenoxy]ethanone
CID 56503572
[4-[2-[3-(4-methoxyanilino)pyrrolidin-1-yl]-2-oxoethoxy]phenyl]methyl hypofluorite
CID 145415559
ethanamine;2-[4-(hydroxymethyl)phenoxy]-1-[3-[2-(trifluoromethyl)anilino]pyrrolidin-1-yl]ethanone
CID 145415295
1-(3-anilinopyrrolidin-1-yl)-2-(4-propan-2-ylphenoxy)ethanone
CID 56504074
1-[(3S)-3-(4-fluoroanilino)piperidin-1-yl]-2-phenoxyethanone
CID 42147628
2-(4-chlorophenoxy)-1-[(3S)-3-(methylamino)pyrrolidin-1-yl]ethanone
CID 130320248
1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-(4-aminophenoxy)ethanone
CID 61102892
1-[4-(4-methylanilino)piperidin-1-yl]-2-phenoxyethanone
CID 3973578
ethane;1-[3-[[1-[(2Z)-2-ethylidenehydrazinyl]-3,3,3-trifluoropropyl]-methylamino]pyrrolidin-1-yl]-2-[4-(hydroxymethyl)phenoxy]ethanone
CID 145415344
2-[4-(hydroxymethyl)phenoxy]-1-pyrrolidin-1-ylethanone
CID 28561501
1-[(3S)-3-(methylamino)piperidin-1-yl]-2-[4-(trifluoromethyl)phenoxy]ethanone
CID 124575482
ethane;2-[4-(hydroxymethyl)phenoxy]-1-[3-[N-methyl-2-(trifluoromethyl)anilino]pyrrolidin-1-yl]ethanone
CID 145415413

Frequently Asked Questions

What is the IUPAC name of 2-[4-(hydroxymethyl)phenoxy]-1-[3-[4-(2,2,2-trifluoroethyl)anilino]pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-[4-(hydroxymethyl)phenoxy]-1-[3-[4-(2,2,2-trifluoroethyl)anilino]pyrrolidin-1-yl]ethanone (CID 145415459) is 2-[4-(hydroxymethyl)phenoxy]-1-[3-[4-(2,2,2-trifluoroethyl)anilino]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-[4-(hydroxymethyl)phenoxy]-1-[3-[4-(2,2,2-trifluoroethyl)anilino]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-[4-(hydroxymethyl)phenoxy]-1-[3-[4-(2,2,2-trifluoroethyl)anilino]pyrrolidin-1-yl]ethanone is O=C(COc1ccc(CO)cc1)N1CCC(Nc2ccc(CC(F)(F)F)cc2)C1.
What is the InChIKey of 2-[4-(hydroxymethyl)phenoxy]-1-[3-[4-(2,2,2-trifluoroethyl)anilino]pyrrolidin-1-yl]ethanone?
The InChIKey is GGMPGMKCPGGJSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N2O3/c22-21(23,24)11-15-1-5-17(6-2-15)25-18-9-10-26(12-18)20(28)14-29-19-7-3-16(13-27)4-8-19/h1-8,18,25,27H,9-14H2.
What are the key properties of 2-[4-(hydroxymethyl)phenoxy]-1-[3-[4-(2,2,2-trifluoroethyl)anilino]pyrrolidin-1-yl]ethanone?
2-[4-(hydroxymethyl)phenoxy]-1-[3-[4-(2,2,2-trifluoroethyl)anilino]pyrrolidin-1-yl]ethanone has a molecular weight of 408.42 g/mol, XLogP of 3.38, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(hydroxymethyl)phenoxy]-1-[3-[4-(2,2,2-trifluoroethyl)anilino]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 145415459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).