[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methanone;dihydrochloride

C18H28Cl2FN3O3 — CID 120797171

IUPAC[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methanone;dihydrochloride
SMILESCOc1ccc(CN2CCN(C(=O)[C@@H]3CC[C@H](CN)O3)CC2)cc1F.Cl.Cl
InChIInChI=1S/C18H26FN3O3.2ClH/c1-24-16-4-2-13(10-15(16)19)12-21-6-8-22(9-7-21)18(23)17-5-3-14(11-20)25-17;;/h2,4,10,14,17H,3,5-9,11-12,20H2,1H3;2*1H/t14-,17+;;/m1../s1
InChIKeyXMZNOLUEGTWNKC-YSEASCLGSA-N
MW424.34 g/mol
LogP1.83
Rot. Bonds5

About [(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methanone;dihydrochloride

[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methanone;dihydrochloride (PubChem CID 120797171) has the molecular formula C18H28Cl2FN3O3 and a molecular weight of 424.34 g/mol. Its IUPAC name is [(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methanone;dihydrochloride.

Molecular Properties

Compound Name[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methanone;dihydrochloride
PubChem CID120797171
Molecular FormulaC18H28Cl2FN3O3
Molecular Weight424.34 g/mol
Exact Mass423.15
IUPAC Name[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methanone;dihydrochloride
SMILESCOc1ccc(CN2CCN(C(=O)[C@@H]3CC[C@H](CN)O3)CC2)cc1F.Cl.Cl
InChIInChI=1S/C18H26FN3O3.2ClH/c1-24-16-4-2-13(10-15(16)19)12-21-6-8-22(9-7-21)18(23)17-5-3-14(11-20)25-17;;/h2,4,10,14,17H,3,5-9,11-12,20H2,1H3;2*1H/t14-,17+;;/m1../s1
InChIKeyXMZNOLUEGTWNKC-YSEASCLGSA-N
XLogP1.83
TPSA68.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.34
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

cyclopropyl-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 110399346
[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-[(3S)-piperidin-3-yl]methanone
CID 124628305
(2,6-dimethoxyphenyl)-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 110399351
[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-[(4R)-1,3-thiazolidin-4-yl]methanone
CID 124687871
[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]methanone;dihydrochloride
CID 120797091
[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-pyridin-4-ylmethanone
CID 51189808
2-(4-chlorophenyl)-1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]ethanone
CID 110399355
3-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]propan-1-amine
CID 43251327
(2,5-dimethoxyphenyl)-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 18115973
[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]methanone
CID 120797096
[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-[4-(piperidin-1-ylmethyl)phenyl]methanone
CID 18115984
[2-(aminomethyl)-1,3-thiazol-4-yl]-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methanone;dihydrochloride
CID 119834189

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methanone;dihydrochloride?
The IUPAC name of [(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methanone;dihydrochloride (CID 120797171) is [(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methanone;dihydrochloride.
What is the SMILES notation for [(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methanone;dihydrochloride?
The canonical SMILES for [(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methanone;dihydrochloride is COc1ccc(CN2CCN(C(=O)[C@@H]3CC[C@H](CN)O3)CC2)cc1F.Cl.Cl.
What is the InChIKey of [(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methanone;dihydrochloride?
The InChIKey is XMZNOLUEGTWNKC-YSEASCLGSA-N. The full InChI is InChI=1S/C18H26FN3O3.2ClH/c1-24-16-4-2-13(10-15(16)19)12-21-6-8-22(9-7-21)18(23)17-5-3-14(11-20)25-17;;/h2,4,10,14,17H,3,5-9,11-12,20H2,1H3;2*1H/t14-,17+;;/m1../s1.
What are the key properties of [(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methanone;dihydrochloride?
[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methanone;dihydrochloride has a molecular weight of 424.34 g/mol, XLogP of 1.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methanone;dihydrochloride is sourced from PubChem (CID 120797171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).