1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone

C17H23F3N2O2 — CID 70787444

IUPAC1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
SMILESCN(C)C[C@@H]1CN(C(=O)Cc2cccc(C(F)(F)F)c2)C[C@@H]1CO
InChIInChI=1S/C17H23F3N2O2/c1-21(2)8-13-9-22(10-14(13)11-23)16(24)7-12-4-3-5-15(6-12)17(18,19)20/h3-6,13-14,23H,7-11H2,1-2H3/t13-,14-/m1/s1
InChIKeySBQPWJKVBHMYHT-ZIAGYGMSSA-N
MW344.38 g/mol
LogP1.88
Rot. Bonds5

About 1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone

1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone (PubChem CID 70787444) has the molecular formula C17H23F3N2O2 and a molecular weight of 344.38 g/mol. Its IUPAC name is 1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
PubChem CID70787444
Molecular FormulaC17H23F3N2O2
Molecular Weight344.38 g/mol
Exact Mass344.17
IUPAC Name1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
SMILESCN(C)C[C@@H]1CN(C(=O)Cc2cccc(C(F)(F)F)c2)C[C@@H]1CO
InChIInChI=1S/C17H23F3N2O2/c1-21(2)8-13-9-22(10-14(13)11-23)16(24)7-12-4-3-5-15(6-12)17(18,19)20/h3-6,13-14,23H,7-11H2,1-2H3/t13-,14-/m1/s1
InChIKeySBQPWJKVBHMYHT-ZIAGYGMSSA-N
XLogP1.88
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.38
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone (CID 70787444) is 1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone is CN(C)C[C@@H]1CN(C(=O)Cc2cccc(C(F)(F)F)c2)C[C@@H]1CO.
What is the InChIKey of 1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone?
The InChIKey is SBQPWJKVBHMYHT-ZIAGYGMSSA-N. The full InChI is InChI=1S/C17H23F3N2O2/c1-21(2)8-13-9-22(10-14(13)11-23)16(24)7-12-4-3-5-15(6-12)17(18,19)20/h3-6,13-14,23H,7-11H2,1-2H3/t13-,14-/m1/s1.
What are the key properties of 1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone?
1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone has a molecular weight of 344.38 g/mol, XLogP of 1.88, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 70787444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).