2-[3-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-1-piperazin-1-ylethanone;dihydrochloride

C18H28Cl2FN3O — CID 171325983

IUPAC2-[3-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-1-piperazin-1-ylethanone;dihydrochloride
SMILESCc1ccc(CC2CCN(CC(=O)N3CCNCC3)C2)cc1F.Cl.Cl
InChIInChI=1S/C18H26FN3O.2ClH/c1-14-2-3-15(11-17(14)19)10-16-4-7-21(12-16)13-18(23)22-8-5-20-6-9-22;;/h2-3,11,16,20H,4-10,12-13H2,1H3;2*1H
InChIKeyFRZRSBFMSLYOBC-UHFFFAOYSA-N
MW392.35 g/mol
LogP2.27
Rot. Bonds4

About 2-[3-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-1-piperazin-1-ylethanone;dihydrochloride

2-[3-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-1-piperazin-1-ylethanone;dihydrochloride (PubChem CID 171325983) has the molecular formula C18H28Cl2FN3O and a molecular weight of 392.35 g/mol. Its IUPAC name is 2-[3-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-1-piperazin-1-ylethanone;dihydrochloride.

Molecular Properties

Compound Name2-[3-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-1-piperazin-1-ylethanone;dihydrochloride
PubChem CID171325983
Molecular FormulaC18H28Cl2FN3O
Molecular Weight392.35 g/mol
Exact Mass391.16
IUPAC Name2-[3-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-1-piperazin-1-ylethanone;dihydrochloride
SMILESCc1ccc(CC2CCN(CC(=O)N3CCNCC3)C2)cc1F.Cl.Cl
InChIInChI=1S/C18H26FN3O.2ClH/c1-14-2-3-15(11-17(14)19)10-16-4-7-21(12-16)13-18(23)22-8-5-20-6-9-22;;/h2-3,11,16,20H,4-10,12-13H2,1H3;2*1H
InChIKeyFRZRSBFMSLYOBC-UHFFFAOYSA-N
XLogP2.27
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.35
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[3-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-piperidin-4-ylmethanone;hydrochloride
CID 171712163
(2,6-dimethyl-4-pyridinyl)-[3-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]methanone
CID 166623325
2-[4-[(3-fluoro-4-methylphenyl)methyl]piperidin-1-yl]-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone
CID 101346834
(2,6-dimethoxyphenyl)-[3-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]methanone
CID 166618521
(2-ethylpyrazol-3-yl)-[3-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]methanone
CID 166616429
[3-(dimethylamino)phenyl]-[3-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]methanone
CID 166619219
dimethyl 1-[2-[3-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]ethyl]pyrazole-3,5-dicarboxylate
CID 166620199
2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-N-[(3-fluoro-4-methylphenyl)methyl]acetamide;hydrochloride
CID 119927422
2-[3-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-N,N-dimethylacetamide
CID 154807730
4-[[3-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole;formic acid
CID 171710230
2-(3-methylpyrrolidin-1-yl)-1-piperazin-1-ylethanone
CID 61226175
2-[1-[(3-fluoro-4-methylphenyl)methyl]piperidin-4-yl]acetic acid
CID 79606523

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-1-piperazin-1-ylethanone;dihydrochloride?
The IUPAC name of 2-[3-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-1-piperazin-1-ylethanone;dihydrochloride (CID 171325983) is 2-[3-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-1-piperazin-1-ylethanone;dihydrochloride.
What is the SMILES notation for 2-[3-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-1-piperazin-1-ylethanone;dihydrochloride?
The canonical SMILES for 2-[3-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-1-piperazin-1-ylethanone;dihydrochloride is Cc1ccc(CC2CCN(CC(=O)N3CCNCC3)C2)cc1F.Cl.Cl.
What is the InChIKey of 2-[3-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-1-piperazin-1-ylethanone;dihydrochloride?
The InChIKey is FRZRSBFMSLYOBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26FN3O.2ClH/c1-14-2-3-15(11-17(14)19)10-16-4-7-21(12-16)13-18(23)22-8-5-20-6-9-22;;/h2-3,11,16,20H,4-10,12-13H2,1H3;2*1H.
What are the key properties of 2-[3-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-1-piperazin-1-ylethanone;dihydrochloride?
2-[3-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-1-piperazin-1-ylethanone;dihydrochloride has a molecular weight of 392.35 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-1-piperazin-1-ylethanone;dihydrochloride is sourced from PubChem (CID 171325983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).