[4-(4-fluorophenyl)piperazin-1-yl]-[(2S,4S)-4-methoxypyrrolidin-2-yl]methanone;dihydrochloride

C16H24Cl2FN3O2 — CID 128980314

IUPAC[4-(4-fluorophenyl)piperazin-1-yl]-[(2S,4S)-4-methoxypyrrolidin-2-yl]methanone;dihydrochloride
SMILESCO[C@@H]1CN[C@H](C(=O)N2CCN(c3ccc(F)cc3)CC2)C1.Cl.Cl
InChIInChI=1S/C16H22FN3O2.2ClH/c1-22-14-10-15(18-11-14)16(21)20-8-6-19(7-9-20)13-4-2-12(17)3-5-13;;/h2-5,14-15,18H,6-11H2,1H3;2*1H/t14-,15-;;/m0../s1
InChIKeyYDPJBIGHOOAMMX-WVFPUEBHSA-N
MW380.29 g/mol
LogP1.69
Rot. Bonds3

About [4-(4-fluorophenyl)piperazin-1-yl]-[(2S,4S)-4-methoxypyrrolidin-2-yl]methanone;dihydrochloride

[4-(4-fluorophenyl)piperazin-1-yl]-[(2S,4S)-4-methoxypyrrolidin-2-yl]methanone;dihydrochloride (PubChem CID 128980314) has the molecular formula C16H24Cl2FN3O2 and a molecular weight of 380.29 g/mol. Its IUPAC name is [4-(4-fluorophenyl)piperazin-1-yl]-[(2S,4S)-4-methoxypyrrolidin-2-yl]methanone;dihydrochloride.

Molecular Properties

Compound Name[4-(4-fluorophenyl)piperazin-1-yl]-[(2S,4S)-4-methoxypyrrolidin-2-yl]methanone;dihydrochloride
PubChem CID128980314
Molecular FormulaC16H24Cl2FN3O2
Molecular Weight380.29 g/mol
Exact Mass379.12
IUPAC Name[4-(4-fluorophenyl)piperazin-1-yl]-[(2S,4S)-4-methoxypyrrolidin-2-yl]methanone;dihydrochloride
SMILESCO[C@@H]1CN[C@H](C(=O)N2CCN(c3ccc(F)cc3)CC2)C1.Cl.Cl
InChIInChI=1S/C16H22FN3O2.2ClH/c1-22-14-10-15(18-11-14)16(21)20-8-6-19(7-9-20)13-4-2-12(17)3-5-13;;/h2-5,14-15,18H,6-11H2,1H3;2*1H/t14-,15-;;/m0../s1
InChIKeyYDPJBIGHOOAMMX-WVFPUEBHSA-N
XLogP1.69
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.29
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(3,4-difluorophenyl)piperidin-1-yl]-[(2S,4S)-4-methoxypyrrolidin-2-yl]methanone;hydrochloride
CID 128979468
1-[4-(4-methoxypyrrolidine-2-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 55003223
1-(4-methoxypyrrolidine-2-carbonyl)piperidine-4-carboxylic acid
CID 61214955
[4-(4-fluorophenyl)piperazin-1-yl]-piperidin-2-ylmethanone;dihydrochloride
CID 119827491
[(2S,4S)-4-[4-(4-fluorophenyl)piperazin-1-yl]pyrrolidin-2-yl]-thiomorpholin-4-ylmethanone
CID 141413532
[(2R,4R)-4-hydroxypyrrolidin-2-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 125118026
2-(dimethylamino)-1-[4-(4-methoxypyrrolidine-2-carbonyl)piperazin-1-yl]ethanone
CID 61214799
[4-(furan-2-ylmethyl)piperazin-1-yl]-(4-methoxypyrrolidin-2-yl)methanone
CID 61213622
(4-ethylpiperidin-1-yl)-(4-methoxypyrrolidin-2-yl)methanone
CID 61213634
[4-(4-fluorophenyl)piperazin-1-yl]-[(2R)-4-propan-2-ylpiperazin-2-yl]methanone
CID 59845995
4-methoxypyrrolidine-2-carboxylic acid;hydrochloride
CID 77213691
[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-(4-hydroxypyrrolidin-2-yl)methanone;dihydrochloride
CID 119833167

Frequently Asked Questions

What is the IUPAC name of [4-(4-fluorophenyl)piperazin-1-yl]-[(2S,4S)-4-methoxypyrrolidin-2-yl]methanone;dihydrochloride?
The IUPAC name of [4-(4-fluorophenyl)piperazin-1-yl]-[(2S,4S)-4-methoxypyrrolidin-2-yl]methanone;dihydrochloride (CID 128980314) is [4-(4-fluorophenyl)piperazin-1-yl]-[(2S,4S)-4-methoxypyrrolidin-2-yl]methanone;dihydrochloride.
What is the SMILES notation for [4-(4-fluorophenyl)piperazin-1-yl]-[(2S,4S)-4-methoxypyrrolidin-2-yl]methanone;dihydrochloride?
The canonical SMILES for [4-(4-fluorophenyl)piperazin-1-yl]-[(2S,4S)-4-methoxypyrrolidin-2-yl]methanone;dihydrochloride is CO[C@@H]1CN[C@H](C(=O)N2CCN(c3ccc(F)cc3)CC2)C1.Cl.Cl.
What is the InChIKey of [4-(4-fluorophenyl)piperazin-1-yl]-[(2S,4S)-4-methoxypyrrolidin-2-yl]methanone;dihydrochloride?
The InChIKey is YDPJBIGHOOAMMX-WVFPUEBHSA-N. The full InChI is InChI=1S/C16H22FN3O2.2ClH/c1-22-14-10-15(18-11-14)16(21)20-8-6-19(7-9-20)13-4-2-12(17)3-5-13;;/h2-5,14-15,18H,6-11H2,1H3;2*1H/t14-,15-;;/m0../s1.
What are the key properties of [4-(4-fluorophenyl)piperazin-1-yl]-[(2S,4S)-4-methoxypyrrolidin-2-yl]methanone;dihydrochloride?
[4-(4-fluorophenyl)piperazin-1-yl]-[(2S,4S)-4-methoxypyrrolidin-2-yl]methanone;dihydrochloride has a molecular weight of 380.29 g/mol, XLogP of 1.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-fluorophenyl)piperazin-1-yl]-[(2S,4S)-4-methoxypyrrolidin-2-yl]methanone;dihydrochloride is sourced from PubChem (CID 128980314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).