1-[3-[[3-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]-2-(3,4,5-trifluorophenyl)ethanone

C20H20F3NO2 — CID 72878648

IUPAC1-[3-[[3-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]-2-(3,4,5-trifluorophenyl)ethanone
SMILESO=C(Cc1cc(F)c(F)c(F)c1)N1CCC(Cc2cccc(CO)c2)C1
InChIInChI=1S/C20H20F3NO2/c21-17-8-16(9-18(22)20(17)23)10-19(26)24-5-4-14(11-24)6-13-2-1-3-15(7-13)12-25/h1-3,7-9,14,25H,4-6,10-12H2
InChIKeyIHGWIIYBGWWCOK-UHFFFAOYSA-N
MW363.38 g/mol
LogP3.23
Rot. Bonds5

About 1-[3-[[3-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]-2-(3,4,5-trifluorophenyl)ethanone

1-[3-[[3-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]-2-(3,4,5-trifluorophenyl)ethanone (PubChem CID 72878648) has the molecular formula C20H20F3NO2 and a molecular weight of 363.38 g/mol. Its IUPAC name is 1-[3-[[3-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]-2-(3,4,5-trifluorophenyl)ethanone.

Molecular Properties

Compound Name1-[3-[[3-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]-2-(3,4,5-trifluorophenyl)ethanone
PubChem CID72878648
Molecular FormulaC20H20F3NO2
Molecular Weight363.38 g/mol
Exact Mass363.14
IUPAC Name1-[3-[[3-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]-2-(3,4,5-trifluorophenyl)ethanone
SMILESO=C(Cc1cc(F)c(F)c(F)c1)N1CCC(Cc2cccc(CO)c2)C1
InChIInChI=1S/C20H20F3NO2/c21-17-8-16(9-18(22)20(17)23)10-19(26)24-5-4-14(11-24)6-13-2-1-3-15(7-13)12-25/h1-3,7-9,14,25H,4-6,10-12H2
InChIKeyIHGWIIYBGWWCOK-UHFFFAOYSA-N
XLogP3.23
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.38
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

7-{(S)-2-[(R)-3-Hydroxy-3-(3-trifluoromethyl-phenyl)-propyl]-5-oxo-pyrrolidin-1-yl}-heptanoic acid
CID 44289968
7-{(R)-2-[(E)-3-Hydroxy-3-(3-trifluoromethyl-phenyl)-propenyl]-5-oxo-pyrrolidin-1-yl}-heptanoic acid
CID 44289977
7-[(R)-2-((E)-3-Biphenyl-3-yl-3-hydroxy-propenyl)-5-oxo-pyrrolidin-1-yl]-heptanoic acid
CID 44290312
((3S,4R)-4-(2,4-difluorophenyl)-1-methylpyrrolidin-3-yl)((3S,4R,5R)-4-(4-fluorophenyl)-4-hydroxy-3,5-dimethylpiperidin-1-yl)methanone
CID 46885863
((3S,4R)-4-(2,4-difluorophenyl)-1-ethylpyrrolidin-3-yl)((3S,4R,5R)-4-(3-fluorophenyl)-4-hydroxy-3,5-dimethylpiperidin-1-yl)methanone
CID 46885907
(4R,5R)-5-[(S)-Hydroxy-(3-trifluoromethyl-phenyl)-methyl]-1-methyl-4-phenyl-pyrrolidin-2-one
CID 44397898
[(3S,4R)-4-(2,4-difluorophenyl)-1-methylpyrrolidin-3-yl]-[(3R,5S)-4-hydroxy-3,5-dimethyl-4-phenylpiperidin-1-yl]methanone;hydrochloride
CID 46203842
((3R,4S)-4-(2,4-difluorophenyl)-1-propylpyrrolidin-3-yl)((3S,4S,5R)-4-hydroxy-3,5-dimethyl-4-phenylpiperidin-1-yl)methanone
CID 46885366
((3R,4S)-1-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl)((3S,4S,5R)-4-hydroxy-3,5-dimethyl-4-phenylpiperidin-1-yl)methanone
CID 46885368
((3R,4S)-4-(2,4-difluorophenyl)-1-isobutylpyrrolidin-3-yl)((3S,4S,5R)-4-hydroxy-3,5-dimethyl-4-phenylpiperidin-1-yl)methanone
CID 46885369
(4S,5R)-4-(2-fluorophenyl)-5-[(S)-hydroxy-(3-phenylphenyl)methyl]-1-methylpyrrolidin-2-one
CID 73354020
(4R,5R)-5-[(S)-[3-(4-fluorophenyl)phenyl]-hydroxymethyl]-1-methyl-4-phenylpyrrolidin-2-one
CID 44397852

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[3-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]-2-(3,4,5-trifluorophenyl)ethanone?
The IUPAC name of 1-[3-[[3-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]-2-(3,4,5-trifluorophenyl)ethanone (CID 72878648) is 1-[3-[[3-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]-2-(3,4,5-trifluorophenyl)ethanone.
What is the SMILES notation for 1-[3-[[3-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]-2-(3,4,5-trifluorophenyl)ethanone?
The canonical SMILES for 1-[3-[[3-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]-2-(3,4,5-trifluorophenyl)ethanone is O=C(Cc1cc(F)c(F)c(F)c1)N1CCC(Cc2cccc(CO)c2)C1.
What is the InChIKey of 1-[3-[[3-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]-2-(3,4,5-trifluorophenyl)ethanone?
The InChIKey is IHGWIIYBGWWCOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3NO2/c21-17-8-16(9-18(22)20(17)23)10-19(26)24-5-4-14(11-24)6-13-2-1-3-15(7-13)12-25/h1-3,7-9,14,25H,4-6,10-12H2.
What are the key properties of 1-[3-[[3-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]-2-(3,4,5-trifluorophenyl)ethanone?
1-[3-[[3-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]-2-(3,4,5-trifluorophenyl)ethanone has a molecular weight of 363.38 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[3-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]-2-(3,4,5-trifluorophenyl)ethanone is sourced from PubChem (CID 72878648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).