1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-(4-iodophenyl)propan-2-one;dihydrochloride

C20H24Cl2FIN2O — CID 67730424

IUPAC1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-(4-iodophenyl)propan-2-one;dihydrochloride
SMILESCl.Cl.O=C(Cc1ccc(I)cc1)CN1CCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C20H22FIN2O.2ClH/c21-18-5-1-17(2-6-18)14-23-9-11-24(12-10-23)15-20(25)13-16-3-7-19(22)8-4-16;;/h1-8H,9-15H2;2*1H
InChIKeyINKHYIPDASVQNB-UHFFFAOYSA-N
MW525.23 g/mol
LogP4.20
Rot. Bonds6

About 1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-(4-iodophenyl)propan-2-one;dihydrochloride

1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-(4-iodophenyl)propan-2-one;dihydrochloride (PubChem CID 67730424) has the molecular formula C20H24Cl2FIN2O and a molecular weight of 525.23 g/mol. Its IUPAC name is 1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-(4-iodophenyl)propan-2-one;dihydrochloride.

Molecular Properties

Compound Name1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-(4-iodophenyl)propan-2-one;dihydrochloride
PubChem CID67730424
Molecular FormulaC20H24Cl2FIN2O
Molecular Weight525.23 g/mol
Exact Mass524.03
IUPAC Name1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-(4-iodophenyl)propan-2-one;dihydrochloride
SMILESCl.Cl.O=C(Cc1ccc(I)cc1)CN1CCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C20H22FIN2O.2ClH/c21-18-5-1-17(2-6-18)14-23-9-11-24(12-10-23)15-20(25)13-16-3-7-19(22)8-4-16;;/h1-8H,9-15H2;2*1H
InChIKeyINKHYIPDASVQNB-UHFFFAOYSA-N
XLogP4.20
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.23
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]acetamide
CID 6467730
3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-1-(4-iodophenyl)propan-1-one;dihydrochloride
CID 10142966
1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-(3-nitrophenyl)propan-2-one;dihydrochloride
CID 67760168
1-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(4-fluorophenyl)propan-2-one
CID 43797036
1-(4-fluorophenyl)-3-(4-prop-2-enoylpiperazin-1-yl)propan-2-one
CID 160809452
1,4,7,10-tetrakis[(4-fluorophenyl)methyl]-1,4,7,10-tetrazacyclododecane
CID 102293981
1-(4-fluorophenyl)-3-(4-hydroxy-4-methylpiperidin-1-yl)propan-2-one
CID 81103142
1-(4-fluorophenyl)-3-(1,4-oxazepan-4-yl)propan-2-one
CID 62973974
1-[4-[(2,5-difluorophenyl)methyl]piperazin-1-yl]-3-(4-nitrophenyl)propan-2-one;dihydrochloride
CID 67730447
1-(4-fluorophenyl)-3-(4-propylpiperidin-1-yl)propan-2-one
CID 62206992
1-(3,5-difluorophenyl)-3-(4-iodophenyl)propan-2-one
CID 65476457
1-(4-benzylpiperazin-1-yl)-2-(4-fluorophenyl)ethanone
CID 21241521

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-(4-iodophenyl)propan-2-one;dihydrochloride?
The IUPAC name of 1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-(4-iodophenyl)propan-2-one;dihydrochloride (CID 67730424) is 1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-(4-iodophenyl)propan-2-one;dihydrochloride.
What is the SMILES notation for 1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-(4-iodophenyl)propan-2-one;dihydrochloride?
The canonical SMILES for 1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-(4-iodophenyl)propan-2-one;dihydrochloride is Cl.Cl.O=C(Cc1ccc(I)cc1)CN1CCN(Cc2ccc(F)cc2)CC1.
What is the InChIKey of 1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-(4-iodophenyl)propan-2-one;dihydrochloride?
The InChIKey is INKHYIPDASVQNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FIN2O.2ClH/c21-18-5-1-17(2-6-18)14-23-9-11-24(12-10-23)15-20(25)13-16-3-7-19(22)8-4-16;;/h1-8H,9-15H2;2*1H.
What are the key properties of 1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-(4-iodophenyl)propan-2-one;dihydrochloride?
1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-(4-iodophenyl)propan-2-one;dihydrochloride has a molecular weight of 525.23 g/mol, XLogP of 4.20, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-(4-iodophenyl)propan-2-one;dihydrochloride is sourced from PubChem (CID 67730424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).