1-[4-[(3S,4S)-1-[(2-fluorophenyl)methyl]-4-methylpyrrolidin-3-yl]piperazin-1-yl]ethanone

C18H26FN3O — CID 100837858

IUPAC1-[4-[(3S,4S)-1-[(2-fluorophenyl)methyl]-4-methylpyrrolidin-3-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN([C@@H]2CN(Cc3ccccc3F)C[C@@H]2C)CC1
InChIInChI=1S/C18H26FN3O/c1-14-11-20(12-16-5-3-4-6-17(16)19)13-18(14)22-9-7-21(8-10-22)15(2)23/h3-6,14,18H,7-13H2,1-2H3/t14-,18+/m0/s1
InChIKeyVOPQDTYFIRVYOP-KBXCAEBGSA-N
MW319.42 g/mol
LogP1.81
Rot. Bonds3

About 1-[4-[(3S,4S)-1-[(2-fluorophenyl)methyl]-4-methylpyrrolidin-3-yl]piperazin-1-yl]ethanone

1-[4-[(3S,4S)-1-[(2-fluorophenyl)methyl]-4-methylpyrrolidin-3-yl]piperazin-1-yl]ethanone (PubChem CID 100837858) has the molecular formula C18H26FN3O and a molecular weight of 319.42 g/mol. Its IUPAC name is 1-[4-[(3S,4S)-1-[(2-fluorophenyl)methyl]-4-methylpyrrolidin-3-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[(3S,4S)-1-[(2-fluorophenyl)methyl]-4-methylpyrrolidin-3-yl]piperazin-1-yl]ethanone
PubChem CID100837858
Molecular FormulaC18H26FN3O
Molecular Weight319.42 g/mol
Exact Mass319.21
IUPAC Name1-[4-[(3S,4S)-1-[(2-fluorophenyl)methyl]-4-methylpyrrolidin-3-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN([C@@H]2CN(Cc3ccccc3F)C[C@@H]2C)CC1
InChIInChI=1S/C18H26FN3O/c1-14-11-20(12-16-5-3-4-6-17(16)19)13-18(14)22-9-7-21(8-10-22)15(2)23/h3-6,14,18H,7-13H2,1-2H3/t14-,18+/m0/s1
InChIKeyVOPQDTYFIRVYOP-KBXCAEBGSA-N
XLogP1.81
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.42
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[(3S,4R)-3-(4-acetylpiperazin-1-yl)-4-methylpyrrolidin-1-yl]methyl]-3-fluorobenzonitrile
CID 98772775
1-[4-[(3S,4R)-4-methyl-1-(2-phenylethyl)pyrrolidin-3-yl]piperazin-1-yl]ethanone
CID 129462097
1-[4-[(3S,4S)-1-[(1S)-1-(2-fluorophenyl)ethyl]-4-methylpyrrolidin-3-yl]piperazin-1-yl]ethanone
CID 100837839
1-[4-[(3S,4S)-4-methyl-1-(2-phenoxyethyl)pyrrolidin-3-yl]piperazin-1-yl]ethanone
CID 100837889
1-[4-[(3S,4R)-1-[(1S)-1-(2-fluorophenyl)ethyl]-4-methylpyrrolidin-3-yl]piperazin-1-yl]ethanone
CID 129462079
1-[4-[4-methyl-1-[(3-methylphenyl)methyl]pyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone
CID 71927769
1-[(2-fluorophenyl)methyl]-4-(2-methylcyclohexyl)piperazine
CID 3501087
1-[4-[(3R,4S)-4-methyl-1-[(1-propan-2-ylpyrazol-3-yl)methyl]pyrrolidin-3-yl]piperazin-1-yl]ethanone
CID 96513114
1-[4-[(3R,4S)-4-methyl-1-(2-pyridin-2-ylethyl)pyrrolidin-3-yl]piperazin-1-yl]ethanone
CID 97024454
1-[4-[(3S,4S)-4-methyl-1-(2-pyridin-2-ylethyl)pyrrolidin-3-yl]piperazin-1-yl]ethanone
CID 100870915
1-[4-[(3R,4R)-1-(1H-imidazol-2-ylmethyl)-4-methylpyrrolidin-3-yl]piperazin-1-yl]ethanone
CID 97024455
1-[4-[(3R,4R)-4-methyl-1-[2-(2-methylphenoxy)ethyl]pyrrolidin-3-yl]piperazin-1-yl]ethanone
CID 98775110

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3S,4S)-1-[(2-fluorophenyl)methyl]-4-methylpyrrolidin-3-yl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[(3S,4S)-1-[(2-fluorophenyl)methyl]-4-methylpyrrolidin-3-yl]piperazin-1-yl]ethanone (CID 100837858) is 1-[4-[(3S,4S)-1-[(2-fluorophenyl)methyl]-4-methylpyrrolidin-3-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[(3S,4S)-1-[(2-fluorophenyl)methyl]-4-methylpyrrolidin-3-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[(3S,4S)-1-[(2-fluorophenyl)methyl]-4-methylpyrrolidin-3-yl]piperazin-1-yl]ethanone is CC(=O)N1CCN([C@@H]2CN(Cc3ccccc3F)C[C@@H]2C)CC1.
What is the InChIKey of 1-[4-[(3S,4S)-1-[(2-fluorophenyl)methyl]-4-methylpyrrolidin-3-yl]piperazin-1-yl]ethanone?
The InChIKey is VOPQDTYFIRVYOP-KBXCAEBGSA-N. The full InChI is InChI=1S/C18H26FN3O/c1-14-11-20(12-16-5-3-4-6-17(16)19)13-18(14)22-9-7-21(8-10-22)15(2)23/h3-6,14,18H,7-13H2,1-2H3/t14-,18+/m0/s1.
What are the key properties of 1-[4-[(3S,4S)-1-[(2-fluorophenyl)methyl]-4-methylpyrrolidin-3-yl]piperazin-1-yl]ethanone?
1-[4-[(3S,4S)-1-[(2-fluorophenyl)methyl]-4-methylpyrrolidin-3-yl]piperazin-1-yl]ethanone has a molecular weight of 319.42 g/mol, XLogP of 1.81, 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-[(2-fluorophenyl)methyl]-4-methylpyrrolidin-3-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 100837858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).