[4-[1-(2,4-difluorophenyl)ethyl]piperazin-1-yl]-(4-hydroxypyrrolidin-2-yl)methanone;dihydrochloride

C17H25Cl2F2N3O2 — CID 119877516

IUPAC[4-[1-(2,4-difluorophenyl)ethyl]piperazin-1-yl]-(4-hydroxypyrrolidin-2-yl)methanone;dihydrochloride
SMILESCC(c1ccc(F)cc1F)N1CCN(C(=O)C2CC(O)CN2)CC1.Cl.Cl
InChIInChI=1S/C17H23F2N3O2.2ClH/c1-11(14-3-2-12(18)8-15(14)19)21-4-6-22(7-5-21)17(24)16-9-13(23)10-20-16;;/h2-3,8,11,13,16,20,23H,4-7,9-10H2,1H3;2*1H
InChIKeyQRHXTKJULDPAKA-UHFFFAOYSA-N
MW412.31 g/mol
LogP1.74
Rot. Bonds3

About [4-[1-(2,4-difluorophenyl)ethyl]piperazin-1-yl]-(4-hydroxypyrrolidin-2-yl)methanone;dihydrochloride

[4-[1-(2,4-difluorophenyl)ethyl]piperazin-1-yl]-(4-hydroxypyrrolidin-2-yl)methanone;dihydrochloride (PubChem CID 119877516) has the molecular formula C17H25Cl2F2N3O2 and a molecular weight of 412.31 g/mol. Its IUPAC name is [4-[1-(2,4-difluorophenyl)ethyl]piperazin-1-yl]-(4-hydroxypyrrolidin-2-yl)methanone;dihydrochloride.

Molecular Properties

Compound Name[4-[1-(2,4-difluorophenyl)ethyl]piperazin-1-yl]-(4-hydroxypyrrolidin-2-yl)methanone;dihydrochloride
PubChem CID119877516
Molecular FormulaC17H25Cl2F2N3O2
Molecular Weight412.31 g/mol
Exact Mass411.13
IUPAC Name[4-[1-(2,4-difluorophenyl)ethyl]piperazin-1-yl]-(4-hydroxypyrrolidin-2-yl)methanone;dihydrochloride
SMILESCC(c1ccc(F)cc1F)N1CCN(C(=O)C2CC(O)CN2)CC1.Cl.Cl
InChIInChI=1S/C17H23F2N3O2.2ClH/c1-11(14-3-2-12(18)8-15(14)19)21-4-6-22(7-5-21)17(24)16-9-13(23)10-20-16;;/h2-3,8,11,13,16,20,23H,4-7,9-10H2,1H3;2*1H
InChIKeyQRHXTKJULDPAKA-UHFFFAOYSA-N
XLogP1.74
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.31
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-(4-hydroxypyrrolidin-2-yl)methanone
CID 119852095
(2R,4S)-N-[(1S)-1-(2,4-difluorophenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide
CID 93266684
1-[1-(2,4-difluorophenyl)ethyl]piperidin-4-ol
CID 110901948
[(1R,2R)-2-aminocyclopentyl]-[4-[(1R)-1-(2,4-difluorophenyl)ethyl]piperazin-1-yl]methanone
CID 125146639
[(2S,4R)-4-hydroxypyrrolidin-2-yl]-(4-propan-2-yl-1,4-diazepan-1-yl)methanone;dihydrochloride
CID 154914601
[4-[1-(2,4-difluorophenyl)ethyl]piperazin-1-yl]-(3-fluoro-4-pyridinyl)methanone
CID 122142183
2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-[1-(2,4-difluorophenyl)ethyl]piperazin-1-yl]ethanone
CID 119877527
1-[(1S)-1-(2,4-difluorophenyl)ethyl]piperazine;hydrochloride
CID 171162993
(1-aminocyclopentyl)-[4-[1-(2,4-difluorophenyl)ethyl]piperazin-1-yl]methanone
CID 119877513
(5-amino-2-methylphenyl)-[4-[1-(2,4-difluorophenyl)ethyl]piperazin-1-yl]methanone
CID 120646250
2-amino-1-[4-[1-(2,4-difluorophenyl)ethyl]piperazin-1-yl]-2-phenylethanone
CID 119877493
3-amino-1-[4-[1-(2,4-difluorophenyl)ethyl]piperazin-1-yl]-3-phenylpropan-1-one
CID 119953698

Frequently Asked Questions

What is the IUPAC name of [4-[1-(2,4-difluorophenyl)ethyl]piperazin-1-yl]-(4-hydroxypyrrolidin-2-yl)methanone;dihydrochloride?
The IUPAC name of [4-[1-(2,4-difluorophenyl)ethyl]piperazin-1-yl]-(4-hydroxypyrrolidin-2-yl)methanone;dihydrochloride (CID 119877516) is [4-[1-(2,4-difluorophenyl)ethyl]piperazin-1-yl]-(4-hydroxypyrrolidin-2-yl)methanone;dihydrochloride.
What is the SMILES notation for [4-[1-(2,4-difluorophenyl)ethyl]piperazin-1-yl]-(4-hydroxypyrrolidin-2-yl)methanone;dihydrochloride?
The canonical SMILES for [4-[1-(2,4-difluorophenyl)ethyl]piperazin-1-yl]-(4-hydroxypyrrolidin-2-yl)methanone;dihydrochloride is CC(c1ccc(F)cc1F)N1CCN(C(=O)C2CC(O)CN2)CC1.Cl.Cl.
What is the InChIKey of [4-[1-(2,4-difluorophenyl)ethyl]piperazin-1-yl]-(4-hydroxypyrrolidin-2-yl)methanone;dihydrochloride?
The InChIKey is QRHXTKJULDPAKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F2N3O2.2ClH/c1-11(14-3-2-12(18)8-15(14)19)21-4-6-22(7-5-21)17(24)16-9-13(23)10-20-16;;/h2-3,8,11,13,16,20,23H,4-7,9-10H2,1H3;2*1H.
What are the key properties of [4-[1-(2,4-difluorophenyl)ethyl]piperazin-1-yl]-(4-hydroxypyrrolidin-2-yl)methanone;dihydrochloride?
[4-[1-(2,4-difluorophenyl)ethyl]piperazin-1-yl]-(4-hydroxypyrrolidin-2-yl)methanone;dihydrochloride has a molecular weight of 412.31 g/mol, XLogP of 1.74, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-(2,4-difluorophenyl)ethyl]piperazin-1-yl]-(4-hydroxypyrrolidin-2-yl)methanone;dihydrochloride is sourced from PubChem (CID 119877516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).