[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-piperidin-3-ylmethanone;dihydrochloride

C17H25Cl3FN3O — CID 119853322

IUPAC[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-piperidin-3-ylmethanone;dihydrochloride
SMILESCl.Cl.O=C(C1CCCNC1)N1CCN(Cc2ccc(F)cc2Cl)CC1
InChIInChI=1S/C17H23ClFN3O.2ClH/c18-16-10-15(19)4-3-14(16)12-21-6-8-22(9-7-21)17(23)13-2-1-5-20-11-13;;/h3-4,10,13,20H,1-2,5-9,11-12H2;2*1H
InChIKeyCSFCCQGIOFYBIH-UHFFFAOYSA-N
MW412.76 g/mol
LogP2.97
Rot. Bonds3

About [4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-piperidin-3-ylmethanone;dihydrochloride

[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-piperidin-3-ylmethanone;dihydrochloride (PubChem CID 119853322) has the molecular formula C17H25Cl3FN3O and a molecular weight of 412.76 g/mol. Its IUPAC name is [4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-piperidin-3-ylmethanone;dihydrochloride.

Molecular Properties

Compound Name[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-piperidin-3-ylmethanone;dihydrochloride
PubChem CID119853322
Molecular FormulaC17H25Cl3FN3O
Molecular Weight412.76 g/mol
Exact Mass411.10
IUPAC Name[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-piperidin-3-ylmethanone;dihydrochloride
SMILESCl.Cl.O=C(C1CCCNC1)N1CCN(Cc2ccc(F)cc2Cl)CC1
InChIInChI=1S/C17H23ClFN3O.2ClH/c18-16-10-15(19)4-3-14(16)12-21-6-8-22(9-7-21)17(23)13-2-1-5-20-11-13;;/h3-4,10,13,20H,1-2,5-9,11-12H2;2*1H
InChIKeyCSFCCQGIOFYBIH-UHFFFAOYSA-N
XLogP2.97
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.76
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-(1,1-dioxothiolan-3-yl)methanone
CID 42923947
[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-piperidin-3-ylmethanone;dihydrochloride
CID 119832696
[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-piperidin-3-ylmethanone
CID 60937005
[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-(4-fluorophenyl)methanone
CID 19291067
(E)-1-[4-[4-[(2-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]piperidin-1-yl]-3-phenylprop-2-en-1-one
CID 34820503
cyclopentyl-[4-[(2,5-difluorophenyl)methyl]piperazin-1-yl]methanone
CID 23910095
3-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-1-piperazin-1-ylpropan-1-one
CID 120982448
[4-(2-chlorophenyl)piperazin-1-yl]-piperidin-3-ylmethanone;dihydrochloride
CID 119827676
[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-[(3S)-piperidin-3-yl]methanone
CID 124628305
[4-[(3-methylphenyl)methyl]piperazin-1-yl]-piperidin-3-ylmethanone
CID 119832310
[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 120798360
(1-aminocyclopentyl)-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]methanone;dihydrochloride
CID 119853344

Frequently Asked Questions

What is the IUPAC name of [4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-piperidin-3-ylmethanone;dihydrochloride?
The IUPAC name of [4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-piperidin-3-ylmethanone;dihydrochloride (CID 119853322) is [4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-piperidin-3-ylmethanone;dihydrochloride.
What is the SMILES notation for [4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-piperidin-3-ylmethanone;dihydrochloride?
The canonical SMILES for [4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-piperidin-3-ylmethanone;dihydrochloride is Cl.Cl.O=C(C1CCCNC1)N1CCN(Cc2ccc(F)cc2Cl)CC1.
What is the InChIKey of [4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-piperidin-3-ylmethanone;dihydrochloride?
The InChIKey is CSFCCQGIOFYBIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClFN3O.2ClH/c18-16-10-15(19)4-3-14(16)12-21-6-8-22(9-7-21)17(23)13-2-1-5-20-11-13;;/h3-4,10,13,20H,1-2,5-9,11-12H2;2*1H.
What are the key properties of [4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-piperidin-3-ylmethanone;dihydrochloride?
[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-piperidin-3-ylmethanone;dihydrochloride has a molecular weight of 412.76 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-piperidin-3-ylmethanone;dihydrochloride is sourced from PubChem (CID 119853322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).