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

C20H24Cl2FIN2O — CID 10142966

IUPAC3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-1-(4-iodophenyl)propan-1-one;dihydrochloride
SMILESCl.Cl.O=C(CCN1CCN(Cc2ccc(F)cc2)CC1)c1ccc(I)cc1
InChIInChI=1S/C20H22FIN2O.2ClH/c21-18-5-1-16(2-6-18)15-24-13-11-23(12-14-24)10-9-20(25)17-3-7-19(22)8-4-17;;/h1-8H,9-15H2;2*1H
InChIKeyKPPFZJLVBWYJMZ-UHFFFAOYSA-N
MW525.23 g/mol
LogP4.66
Rot. Bonds6

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

3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-1-(4-iodophenyl)propan-1-one;dihydrochloride (PubChem CID 10142966) has the molecular formula C20H24Cl2FIN2O and a molecular weight of 525.23 g/mol. Its IUPAC name is 3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-1-(4-iodophenyl)propan-1-one;dihydrochloride.

Molecular Properties

Compound Name3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-1-(4-iodophenyl)propan-1-one;dihydrochloride
PubChem CID10142966
Molecular FormulaC20H24Cl2FIN2O
Molecular Weight525.23 g/mol
Exact Mass524.03
IUPAC Name3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-1-(4-iodophenyl)propan-1-one;dihydrochloride
SMILESCl.Cl.O=C(CCN1CCN(Cc2ccc(F)cc2)CC1)c1ccc(I)cc1
InChIInChI=1S/C20H22FIN2O.2ClH/c21-18-5-1-16(2-6-18)15-24-13-11-23(12-14-24)10-9-20(25)17-3-7-19(22)8-4-17;;/h1-8H,9-15H2;2*1H
InChIKeyKPPFZJLVBWYJMZ-UHFFFAOYSA-N
XLogP4.66
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 ≤ 54.66
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

1-(2-fluorophenyl)-3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]propan-1-one;dihydrochloride
CID 10112652
1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-(4-iodophenyl)propan-2-one;dihydrochloride
CID 67730424
3-(4-benzylpiperazin-1-yl)-1-(4-methylsulfanylphenyl)propan-1-one;dihydrochloride
CID 10159552
(4-fluorophenyl)-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone
CID 24724574
3-(1,1-dioxo-1,4-thiazinan-4-yl)-1-(4-fluorophenyl)propan-1-one
CID 43793154
3-(4-benzylpiperazin-1-yl)-1-(3-fluorophenyl)propan-1-one
CID 10294335
1,4,7,10-tetrakis[(4-fluorophenyl)methyl]-1,4,7,10-tetrazacyclododecane
CID 102293981
(4-fluorophenyl)-[4-(pyrrolidin-1-ylmethyl)phenyl]methanone
CID 24724346
2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]acetamide
CID 6467730
4-(4-fluorophenyl)-4-oxo-N-[4-(piperidin-1-ylmethyl)phenyl]butanamide
CID 108739319
3-(azepan-1-yl)-1-[4-[3-(azepan-1-yl)propanoyl]phenyl]propan-1-one;dihydrochloride
CID 52997576
3-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]-1-phenylpropan-1-one
CID 12017337

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-1-(4-iodophenyl)propan-1-one;dihydrochloride?
The IUPAC name of 3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-1-(4-iodophenyl)propan-1-one;dihydrochloride (CID 10142966) is 3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-1-(4-iodophenyl)propan-1-one;dihydrochloride.
What is the SMILES notation for 3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-1-(4-iodophenyl)propan-1-one;dihydrochloride?
The canonical SMILES for 3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-1-(4-iodophenyl)propan-1-one;dihydrochloride is Cl.Cl.O=C(CCN1CCN(Cc2ccc(F)cc2)CC1)c1ccc(I)cc1.
What is the InChIKey of 3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-1-(4-iodophenyl)propan-1-one;dihydrochloride?
The InChIKey is KPPFZJLVBWYJMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FIN2O.2ClH/c21-18-5-1-16(2-6-18)15-24-13-11-23(12-14-24)10-9-20(25)17-3-7-19(22)8-4-17;;/h1-8H,9-15H2;2*1H.
What are the key properties of 3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-1-(4-iodophenyl)propan-1-one;dihydrochloride?
3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-1-(4-iodophenyl)propan-1-one;dihydrochloride has a molecular weight of 525.23 g/mol, XLogP of 4.66, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-1-(4-iodophenyl)propan-1-one;dihydrochloride is sourced from PubChem (CID 10142966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).