2-[(3S)-4,4-difluoro-1-methylpyrrolidin-3-yl]-1-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

C22H23F3N2O — CID 167547901

IUPAC2-[(3S)-4,4-difluoro-1-methylpyrrolidin-3-yl]-1-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
SMILESCN1C[C@H](CC(=O)N2CCc3ccccc3[C@@H]2c2ccc(F)cc2)C(F)(F)C1
InChIInChI=1S/C22H23F3N2O/c1-26-13-17(22(24,25)14-26)12-20(28)27-11-10-15-4-2-3-5-19(15)21(27)16-6-8-18(23)9-7-16/h2-9,17,21H,10-14H2,1H3/t17-,21-/m0/s1
InChIKeyXOVPCBLNPOULGL-UWJYYQICSA-N
MW388.43 g/mol
LogP3.89
Rot. Bonds3

About 2-[(3S)-4,4-difluoro-1-methylpyrrolidin-3-yl]-1-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

2-[(3S)-4,4-difluoro-1-methylpyrrolidin-3-yl]-1-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (PubChem CID 167547901) has the molecular formula C22H23F3N2O and a molecular weight of 388.43 g/mol. Its IUPAC name is 2-[(3S)-4,4-difluoro-1-methylpyrrolidin-3-yl]-1-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.

Molecular Properties

Compound Name2-[(3S)-4,4-difluoro-1-methylpyrrolidin-3-yl]-1-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
PubChem CID167547901
Molecular FormulaC22H23F3N2O
Molecular Weight388.43 g/mol
Exact Mass388.18
IUPAC Name2-[(3S)-4,4-difluoro-1-methylpyrrolidin-3-yl]-1-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
SMILESCN1C[C@H](CC(=O)N2CCc3ccccc3[C@@H]2c2ccc(F)cc2)C(F)(F)C1
InChIInChI=1S/C22H23F3N2O/c1-26-13-17(22(24,25)14-26)12-20(28)27-11-10-15-4-2-3-5-19(15)21(27)16-6-8-18(23)9-7-16/h2-9,17,21H,10-14H2,1H3/t17-,21-/m0/s1
InChIKeyXOVPCBLNPOULGL-UWJYYQICSA-N
XLogP3.89
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-4,4-difluoro-1-methylpyrrolidin-3-yl]-1-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The IUPAC name of 2-[(3S)-4,4-difluoro-1-methylpyrrolidin-3-yl]-1-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (CID 167547901) is 2-[(3S)-4,4-difluoro-1-methylpyrrolidin-3-yl]-1-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.
What is the SMILES notation for 2-[(3S)-4,4-difluoro-1-methylpyrrolidin-3-yl]-1-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The canonical SMILES for 2-[(3S)-4,4-difluoro-1-methylpyrrolidin-3-yl]-1-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is CN1C[C@H](CC(=O)N2CCc3ccccc3[C@@H]2c2ccc(F)cc2)C(F)(F)C1.
What is the InChIKey of 2-[(3S)-4,4-difluoro-1-methylpyrrolidin-3-yl]-1-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The InChIKey is XOVPCBLNPOULGL-UWJYYQICSA-N. The full InChI is InChI=1S/C22H23F3N2O/c1-26-13-17(22(24,25)14-26)12-20(28)27-11-10-15-4-2-3-5-19(15)21(27)16-6-8-18(23)9-7-16/h2-9,17,21H,10-14H2,1H3/t17-,21-/m0/s1.
What are the key properties of 2-[(3S)-4,4-difluoro-1-methylpyrrolidin-3-yl]-1-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
2-[(3S)-4,4-difluoro-1-methylpyrrolidin-3-yl]-1-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone has a molecular weight of 388.43 g/mol, XLogP of 3.89, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-4,4-difluoro-1-methylpyrrolidin-3-yl]-1-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is sourced from PubChem (CID 167547901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).