1-[4-[(3S,4S)-1-[(1R)-1-(3-fluorophenyl)ethyl]-4-methylpyrrolidin-3-yl]piperazin-1-yl]ethanone

C19H28FN3O — CID 129461650

IUPAC1-[4-[(3S,4S)-1-[(1R)-1-(3-fluorophenyl)ethyl]-4-methylpyrrolidin-3-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN([C@@H]2CN([C@H](C)c3cccc(F)c3)C[C@@H]2C)CC1
InChIInChI=1S/C19H28FN3O/c1-14-12-23(15(2)17-5-4-6-18(20)11-17)13-19(14)22-9-7-21(8-10-22)16(3)24/h4-6,11,14-15,19H,7-10,12-13H2,1-3H3/t14-,15+,19+/m0/s1
InChIKeyAQEHIFWVIDWNKJ-QMTMVMCOSA-N
MW333.45 g/mol
LogP2.37
Rot. Bonds3

About 1-[4-[(3S,4S)-1-[(1R)-1-(3-fluorophenyl)ethyl]-4-methylpyrrolidin-3-yl]piperazin-1-yl]ethanone

1-[4-[(3S,4S)-1-[(1R)-1-(3-fluorophenyl)ethyl]-4-methylpyrrolidin-3-yl]piperazin-1-yl]ethanone (PubChem CID 129461650) has the molecular formula C19H28FN3O and a molecular weight of 333.45 g/mol. Its IUPAC name is 1-[4-[(3S,4S)-1-[(1R)-1-(3-fluorophenyl)ethyl]-4-methylpyrrolidin-3-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[(3S,4S)-1-[(1R)-1-(3-fluorophenyl)ethyl]-4-methylpyrrolidin-3-yl]piperazin-1-yl]ethanone
PubChem CID129461650
Molecular FormulaC19H28FN3O
Molecular Weight333.45 g/mol
Exact Mass333.22
IUPAC Name1-[4-[(3S,4S)-1-[(1R)-1-(3-fluorophenyl)ethyl]-4-methylpyrrolidin-3-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN([C@@H]2CN([C@H](C)c3cccc(F)c3)C[C@@H]2C)CC1
InChIInChI=1S/C19H28FN3O/c1-14-12-23(15(2)17-5-4-6-18(20)11-17)13-19(14)22-9-7-21(8-10-22)16(3)24/h4-6,11,14-15,19H,7-10,12-13H2,1-3H3/t14-,15+,19+/m0/s1
InChIKeyAQEHIFWVIDWNKJ-QMTMVMCOSA-N
XLogP2.37
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.45
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-[(3S,4S)-1-[(1S)-1-(2-fluorophenyl)ethyl]-4-methylpyrrolidin-3-yl]piperazin-1-yl]ethanone
CID 100837839
1-[4-[(3S,4R)-1-[(1S)-1-(2-fluorophenyl)ethyl]-4-methylpyrrolidin-3-yl]piperazin-1-yl]ethanone
CID 129462079
1-[4-[(3S,4R)-4-methyl-1-[(2R)-4-phenylbutan-2-yl]pyrrolidin-3-yl]piperazin-1-yl]ethanone
CID 129461797
(3R)-1-[(1S)-1-(3-fluorophenyl)ethyl]pyrrolidine-3-carboxylic acid
CID 124677617
[4-[(1S)-1-(3-fluorophenyl)ethyl]piperazin-1-yl]-(3-hydroxyphenyl)methanone
CID 95785638
(2S)-2-[(3S,4R)-3-(4-acetylpiperazin-1-yl)-4-methylpyrrolidin-1-yl]-N-cyclopropylpropanamide
CID 129461940
1-[4-[(3S,4S)-1-[(2-fluorophenyl)methyl]-4-methylpyrrolidin-3-yl]piperazin-1-yl]ethanone
CID 100837858
1-acetyl-N-[1-(3-fluorophenyl)ethyl]piperidine-4-carboxamide
CID 42907119
1-[(3R,4R)-3-(4-acetylpiperazin-1-yl)-4-hydroxypyrrolidin-1-yl]-2-(3-fluorophenyl)ethanone
CID 110108552
2-(3-fluorophenyl)-1-[(3R)-3-hydroxypyrrolidin-1-yl]propan-1-one
CID 111561844
2-[1-(3-fluorophenyl)ethyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 78986500
[4-[(1S)-1-(3-fluorophenyl)ethyl]piperazin-1-yl]-(2-methylpyrazol-3-yl)methanone
CID 124535818

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3S,4S)-1-[(1R)-1-(3-fluorophenyl)ethyl]-4-methylpyrrolidin-3-yl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[(3S,4S)-1-[(1R)-1-(3-fluorophenyl)ethyl]-4-methylpyrrolidin-3-yl]piperazin-1-yl]ethanone (CID 129461650) is 1-[4-[(3S,4S)-1-[(1R)-1-(3-fluorophenyl)ethyl]-4-methylpyrrolidin-3-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[(3S,4S)-1-[(1R)-1-(3-fluorophenyl)ethyl]-4-methylpyrrolidin-3-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[(3S,4S)-1-[(1R)-1-(3-fluorophenyl)ethyl]-4-methylpyrrolidin-3-yl]piperazin-1-yl]ethanone is CC(=O)N1CCN([C@@H]2CN([C@H](C)c3cccc(F)c3)C[C@@H]2C)CC1.
What is the InChIKey of 1-[4-[(3S,4S)-1-[(1R)-1-(3-fluorophenyl)ethyl]-4-methylpyrrolidin-3-yl]piperazin-1-yl]ethanone?
The InChIKey is AQEHIFWVIDWNKJ-QMTMVMCOSA-N. The full InChI is InChI=1S/C19H28FN3O/c1-14-12-23(15(2)17-5-4-6-18(20)11-17)13-19(14)22-9-7-21(8-10-22)16(3)24/h4-6,11,14-15,19H,7-10,12-13H2,1-3H3/t14-,15+,19+/m0/s1.
What are the key properties of 1-[4-[(3S,4S)-1-[(1R)-1-(3-fluorophenyl)ethyl]-4-methylpyrrolidin-3-yl]piperazin-1-yl]ethanone?
1-[4-[(3S,4S)-1-[(1R)-1-(3-fluorophenyl)ethyl]-4-methylpyrrolidin-3-yl]piperazin-1-yl]ethanone has a molecular weight of 333.45 g/mol, XLogP of 2.37, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3S,4S)-1-[(1R)-1-(3-fluorophenyl)ethyl]-4-methylpyrrolidin-3-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 129461650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).