[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-(4-hydroxypyrrolidin-2-yl)methanone;dihydrochloride

C17H26Cl2FN3O3 — CID 119833167

IUPAC[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-(4-hydroxypyrrolidin-2-yl)methanone;dihydrochloride
SMILESCOc1ccc(F)cc1CN1CCN(C(=O)C2CC(O)CN2)CC1.Cl.Cl
InChIInChI=1S/C17H24FN3O3.2ClH/c1-24-16-3-2-13(18)8-12(16)11-20-4-6-21(7-5-20)17(23)15-9-14(22)10-19-15;;/h2-3,8,14-15,19,22H,4-7,9-11H2,1H3;2*1H
InChIKeyMQIGFMQKGKMJTP-UHFFFAOYSA-N
MW410.32 g/mol
LogP1.04
Rot. Bonds4

About [4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-(4-hydroxypyrrolidin-2-yl)methanone;dihydrochloride

[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-(4-hydroxypyrrolidin-2-yl)methanone;dihydrochloride (PubChem CID 119833167) has the molecular formula C17H26Cl2FN3O3 and a molecular weight of 410.32 g/mol. Its IUPAC name is [4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-(4-hydroxypyrrolidin-2-yl)methanone;dihydrochloride.

Molecular Properties

Compound Name[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-(4-hydroxypyrrolidin-2-yl)methanone;dihydrochloride
PubChem CID119833167
Molecular FormulaC17H26Cl2FN3O3
Molecular Weight410.32 g/mol
Exact Mass409.13
IUPAC Name[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-(4-hydroxypyrrolidin-2-yl)methanone;dihydrochloride
SMILESCOc1ccc(F)cc1CN1CCN(C(=O)C2CC(O)CN2)CC1.Cl.Cl
InChIInChI=1S/C17H24FN3O3.2ClH/c1-24-16-3-2-13(18)8-12(16)11-20-4-6-21(7-5-20)17(23)15-9-14(22)10-19-15;;/h2-3,8,14-15,19,22H,4-7,9-11H2,1H3;2*1H
InChIKeyMQIGFMQKGKMJTP-UHFFFAOYSA-N
XLogP1.04
TPSA65.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.32
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3-amino-2-bicyclo[2.2.1]heptanyl)-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 119833150
2-amino-1-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]ethanone
CID 98023481
[(2R,4R)-4-hydroxypyrrolidin-2-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 125118026
[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-(4-hydroxypyrrolidin-2-yl)methanone;dihydrochloride
CID 119831321
[(3S)-1,1-dioxothiolan-3-yl]-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 8530548
[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-(4-iodophenyl)methanone
CID 31792217
[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-(2-methyl-1H-pyrrol-3-yl)methanone
CID 122147175
2-amino-1-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]propan-1-one
CID 119833164
[4-[1-(2,4-difluorophenyl)ethyl]piperazin-1-yl]-(4-hydroxypyrrolidin-2-yl)methanone;dihydrochloride
CID 119877516
[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-[(2S,4S)-4-hydroxypyrrolidin-2-yl]methanone
CID 124683941
[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-(4-hydroxypyrrolidin-2-yl)methanone
CID 119692273
4-amino-1-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-3-methoxybutan-1-one;dihydrochloride
CID 120594750

Frequently Asked Questions

What is the IUPAC name of [4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-(4-hydroxypyrrolidin-2-yl)methanone;dihydrochloride?
The IUPAC name of [4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-(4-hydroxypyrrolidin-2-yl)methanone;dihydrochloride (CID 119833167) is [4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-(4-hydroxypyrrolidin-2-yl)methanone;dihydrochloride.
What is the SMILES notation for [4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-(4-hydroxypyrrolidin-2-yl)methanone;dihydrochloride?
The canonical SMILES for [4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-(4-hydroxypyrrolidin-2-yl)methanone;dihydrochloride is COc1ccc(F)cc1CN1CCN(C(=O)C2CC(O)CN2)CC1.Cl.Cl.
What is the InChIKey of [4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-(4-hydroxypyrrolidin-2-yl)methanone;dihydrochloride?
The InChIKey is MQIGFMQKGKMJTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24FN3O3.2ClH/c1-24-16-3-2-13(18)8-12(16)11-20-4-6-21(7-5-20)17(23)15-9-14(22)10-19-15;;/h2-3,8,14-15,19,22H,4-7,9-11H2,1H3;2*1H.
What are the key properties of [4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-(4-hydroxypyrrolidin-2-yl)methanone;dihydrochloride?
[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-(4-hydroxypyrrolidin-2-yl)methanone;dihydrochloride has a molecular weight of 410.32 g/mol, XLogP of 1.04, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-(4-hydroxypyrrolidin-2-yl)methanone;dihydrochloride is sourced from PubChem (CID 119833167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).