1-[4-[2-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]ethyl]piperidin-1-yl]propan-2-one;dihydrochloride

C20H31Cl3FN3O — CID 157058108

IUPAC1-[4-[2-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]ethyl]piperidin-1-yl]propan-2-one;dihydrochloride
SMILESCC(=O)CN1CCC(CCN2CCN(c3ccc(F)c(Cl)c3)CC2)CC1.Cl.Cl
InChIInChI=1S/C20H29ClFN3O.2ClH/c1-16(26)15-24-8-5-17(6-9-24)4-7-23-10-12-25(13-11-23)18-2-3-20(22)19(21)14-18;;/h2-3,14,17H,4-13,15H2,1H3;2*1H
InChIKeyAAZNZRWYAQAOMY-UHFFFAOYSA-N
MW454.85 g/mol
LogP4.14
Rot. Bonds6

About 1-[4-[2-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]ethyl]piperidin-1-yl]propan-2-one;dihydrochloride

1-[4-[2-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]ethyl]piperidin-1-yl]propan-2-one;dihydrochloride (PubChem CID 157058108) has the molecular formula C20H31Cl3FN3O and a molecular weight of 454.85 g/mol. Its IUPAC name is 1-[4-[2-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]ethyl]piperidin-1-yl]propan-2-one;dihydrochloride.

Molecular Properties

Compound Name1-[4-[2-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]ethyl]piperidin-1-yl]propan-2-one;dihydrochloride
PubChem CID157058108
Molecular FormulaC20H31Cl3FN3O
Molecular Weight454.85 g/mol
Exact Mass453.15
IUPAC Name1-[4-[2-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]ethyl]piperidin-1-yl]propan-2-one;dihydrochloride
SMILESCC(=O)CN1CCC(CCN2CCN(c3ccc(F)c(Cl)c3)CC2)CC1.Cl.Cl
InChIInChI=1S/C20H29ClFN3O.2ClH/c1-16(26)15-24-8-5-17(6-9-24)4-7-23-10-12-25(13-11-23)18-2-3-20(22)19(21)14-18;;/h2-3,14,17H,4-13,15H2,1H3;2*1H
InChIKeyAAZNZRWYAQAOMY-UHFFFAOYSA-N
XLogP4.14
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.85
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[4-[2-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]ethyl]piperidin-1-yl]propan-2-one;dihydrochloride with MolForge

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Related Compounds

1-[4-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]piperidin-1-yl]propan-2-one;dihydrochloride
CID 161300230
1-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]piperidin-1-yl]propan-2-one;dihydrochloride
CID 141198642
1-(3-chloro-2,4-difluorophenyl)-4-[2-[1-(2-methylprop-2-enyl)piperidin-4-yl]ethyl]piperazine
CID 89313271
[4-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]piperidin-1-yl]-(4-fluorophenyl)methanone;hydrochloride
CID 3042350
1-[4-(3-chlorophenyl)piperazin-1-yl]propan-2-one
CID 60649957
4-[2-[4-(3-chloro-4-methylphenyl)piperazin-1-yl]ethyl]cyclohexan-1-amine
CID 68811439
4-[4-[2-[4-[3-(2,2,2-trifluoroethyl)phenyl]piperazin-1-yl]ethyl]piperidin-1-yl]butan-2-one
CID 142781297
4-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]cyclohexan-1-amine
CID 68813544
3-[4-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]butyl]-6-fluoro-1,3-dihydroindol-2-one;hydrochloride
CID 69114627
1-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-2-methoxypentane-1,4-dione
CID 137467859
2-[4-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]-2-ethoxyacetamide
CID 90939048
N-(3-chloro-4-fluorophenyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]acetamide
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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]ethyl]piperidin-1-yl]propan-2-one;dihydrochloride?
The IUPAC name of 1-[4-[2-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]ethyl]piperidin-1-yl]propan-2-one;dihydrochloride (CID 157058108) is 1-[4-[2-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]ethyl]piperidin-1-yl]propan-2-one;dihydrochloride.
What is the SMILES notation for 1-[4-[2-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]ethyl]piperidin-1-yl]propan-2-one;dihydrochloride?
The canonical SMILES for 1-[4-[2-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]ethyl]piperidin-1-yl]propan-2-one;dihydrochloride is CC(=O)CN1CCC(CCN2CCN(c3ccc(F)c(Cl)c3)CC2)CC1.Cl.Cl.
What is the InChIKey of 1-[4-[2-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]ethyl]piperidin-1-yl]propan-2-one;dihydrochloride?
The InChIKey is AAZNZRWYAQAOMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29ClFN3O.2ClH/c1-16(26)15-24-8-5-17(6-9-24)4-7-23-10-12-25(13-11-23)18-2-3-20(22)19(21)14-18;;/h2-3,14,17H,4-13,15H2,1H3;2*1H.
What are the key properties of 1-[4-[2-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]ethyl]piperidin-1-yl]propan-2-one;dihydrochloride?
1-[4-[2-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]ethyl]piperidin-1-yl]propan-2-one;dihydrochloride has a molecular weight of 454.85 g/mol, XLogP of 4.14, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]ethyl]piperidin-1-yl]propan-2-one;dihydrochloride is sourced from PubChem (CID 157058108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).