[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-[(2R,3S)-2-methylmorpholin-3-yl]methanone;dihydrochloride

C17H25Cl3FN3O2 — CID 120938074

IUPAC[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-[(2R,3S)-2-methylmorpholin-3-yl]methanone;dihydrochloride
SMILESC[C@H]1OCCN[C@@H]1C(=O)N1CCN(Cc2c(F)cccc2Cl)CC1.Cl.Cl
InChIInChI=1S/C17H23ClFN3O2.2ClH/c1-12-16(20-5-10-24-12)17(23)22-8-6-21(7-9-22)11-13-14(18)3-2-4-15(13)19;;/h2-4,12,16,20H,5-11H2,1H3;2*1H/t12-,16+;;/m1../s1
InChIKeyIRYOUSBENCILEX-JCTZKOOHSA-N
MW428.76 g/mol
LogP2.34
Rot. Bonds3

About [4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-[(2R,3S)-2-methylmorpholin-3-yl]methanone;dihydrochloride

[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-[(2R,3S)-2-methylmorpholin-3-yl]methanone;dihydrochloride (PubChem CID 120938074) has the molecular formula C17H25Cl3FN3O2 and a molecular weight of 428.76 g/mol. Its IUPAC name is [4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-[(2R,3S)-2-methylmorpholin-3-yl]methanone;dihydrochloride.

Molecular Properties

Compound Name[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-[(2R,3S)-2-methylmorpholin-3-yl]methanone;dihydrochloride
PubChem CID120938074
Molecular FormulaC17H25Cl3FN3O2
Molecular Weight428.76 g/mol
Exact Mass427.10
IUPAC Name[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-[(2R,3S)-2-methylmorpholin-3-yl]methanone;dihydrochloride
SMILESC[C@H]1OCCN[C@@H]1C(=O)N1CCN(Cc2c(F)cccc2Cl)CC1.Cl.Cl
InChIInChI=1S/C17H23ClFN3O2.2ClH/c1-12-16(20-5-10-24-12)17(23)22-8-6-21(7-9-22)11-13-14(18)3-2-4-15(13)19;;/h2-4,12,16,20H,5-11H2,1H3;2*1H/t12-,16+;;/m1../s1
InChIKeyIRYOUSBENCILEX-JCTZKOOHSA-N
XLogP2.34
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.76
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R,3S)-2-methylmorpholin-3-yl]-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone;dihydrochloride
CID 120938057
[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(2-methylcyclopropyl)methanone
CID 78788936
[4-(2-fluorophenyl)piperazin-1-yl]-[(2R,3S)-2-methylmorpholin-3-yl]methanone
CID 120937671
[2-(2,4-dichloro-5-fluorophenyl)morpholin-4-yl]-[(2R,3S)-2-methylmorpholin-3-yl]methanone
CID 120931507
[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-[2-(4-chlorophenyl)cyclopropyl]methanone
CID 19329378
[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-[(2R,3S)-2-methylmorpholin-3-yl]methanone;dihydrochloride
CID 120940344
(3-aminocyclopentyl)-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methanone;dihydrochloride
CID 119832897
1-[4-[(2R,3S)-2-methylmorpholine-3-carbonyl]piperazin-1-yl]ethanone
CID 120916623
[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]-(3-methylpiperidin-1-yl)methanone
CID 3148930
[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone
CID 17022662
[4-[(2-chloro-6-fluorophenyl)methyl]morpholin-2-yl]-pyrrolidin-1-ylmethanone
CID 155800553
[(2R,3S)-2-methylmorpholin-3-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone;dihydrochloride
CID 120938012

Frequently Asked Questions

What is the IUPAC name of [4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-[(2R,3S)-2-methylmorpholin-3-yl]methanone;dihydrochloride?
The IUPAC name of [4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-[(2R,3S)-2-methylmorpholin-3-yl]methanone;dihydrochloride (CID 120938074) is [4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-[(2R,3S)-2-methylmorpholin-3-yl]methanone;dihydrochloride.
What is the SMILES notation for [4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-[(2R,3S)-2-methylmorpholin-3-yl]methanone;dihydrochloride?
The canonical SMILES for [4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-[(2R,3S)-2-methylmorpholin-3-yl]methanone;dihydrochloride is C[C@H]1OCCN[C@@H]1C(=O)N1CCN(Cc2c(F)cccc2Cl)CC1.Cl.Cl.
What is the InChIKey of [4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-[(2R,3S)-2-methylmorpholin-3-yl]methanone;dihydrochloride?
The InChIKey is IRYOUSBENCILEX-JCTZKOOHSA-N. The full InChI is InChI=1S/C17H23ClFN3O2.2ClH/c1-12-16(20-5-10-24-12)17(23)22-8-6-21(7-9-22)11-13-14(18)3-2-4-15(13)19;;/h2-4,12,16,20H,5-11H2,1H3;2*1H/t12-,16+;;/m1../s1.
What are the key properties of [4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-[(2R,3S)-2-methylmorpholin-3-yl]methanone;dihydrochloride?
[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-[(2R,3S)-2-methylmorpholin-3-yl]methanone;dihydrochloride has a molecular weight of 428.76 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-[(2R,3S)-2-methylmorpholin-3-yl]methanone;dihydrochloride is sourced from PubChem (CID 120938074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).