[(3S)-4-(4-iodobenzoyl)-3-methylpiperazin-1-yl]-(4-iodophenyl)methanone

C19H18I2N2O2 — CID 98089596

IUPAC[(3S)-4-(4-iodobenzoyl)-3-methylpiperazin-1-yl]-(4-iodophenyl)methanone
SMILESC[C@H]1CN(C(=O)c2ccc(I)cc2)CCN1C(=O)c1ccc(I)cc1
InChIInChI=1S/C19H18I2N2O2/c1-13-12-22(18(24)14-2-6-16(20)7-3-14)10-11-23(13)19(25)15-4-8-17(21)9-5-15/h2-9,13H,10-12H2,1H3/t13-/m0/s1
InChIKeyJLIBGNUTTOVMOI-ZDUSSCGKSA-N
MW560.17 g/mol
LogP3.88
Rot. Bonds2

About [(3S)-4-(4-iodobenzoyl)-3-methylpiperazin-1-yl]-(4-iodophenyl)methanone

[(3S)-4-(4-iodobenzoyl)-3-methylpiperazin-1-yl]-(4-iodophenyl)methanone (PubChem CID 98089596) has the molecular formula C19H18I2N2O2 and a molecular weight of 560.17 g/mol. Its IUPAC name is [(3S)-4-(4-iodobenzoyl)-3-methylpiperazin-1-yl]-(4-iodophenyl)methanone.

Molecular Properties

Compound Name[(3S)-4-(4-iodobenzoyl)-3-methylpiperazin-1-yl]-(4-iodophenyl)methanone
PubChem CID98089596
Molecular FormulaC19H18I2N2O2
Molecular Weight560.17 g/mol
Exact Mass559.95
IUPAC Name[(3S)-4-(4-iodobenzoyl)-3-methylpiperazin-1-yl]-(4-iodophenyl)methanone
SMILESC[C@H]1CN(C(=O)c2ccc(I)cc2)CCN1C(=O)c1ccc(I)cc1
InChIInChI=1S/C19H18I2N2O2/c1-13-12-22(18(24)14-2-6-16(20)7-3-14)10-11-23(13)19(25)15-4-8-17(21)9-5-15/h2-9,13H,10-12H2,1H3/t13-/m0/s1
InChIKeyJLIBGNUTTOVMOI-ZDUSSCGKSA-N
XLogP3.88
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.17
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[4-(3,5-dimethylbenzoyl)-3-methylpiperazin-1-yl]-(3,5-dimethylphenyl)methanone
CID 112811843
(3S)-4-benzoyl-3-methylpiperazine-1-carboxylic acid
CID 68755834
(4-iodophenyl)-(2-methylpiperazin-1-yl)methanone
CID 62671877
1-(4-benzoyl-2-methylpiperazin-1-yl)propane-1,2-dione
CID 23568523
(3,5-dimethylpiperazin-1-yl)-(4-iodophenyl)methanone
CID 63862421
(3-fluoropyrrolidin-1-yl)-(4-iodophenyl)methanone
CID 170122418
(2,6-dimethylmorpholin-4-yl)-(4-iodophenyl)methanone
CID 2961375
(4-aminophenyl)-[(2S)-2-methyl-4-(pyridine-2-carbonyl)piperazin-1-yl]methanone
CID 89180119
(3-hydroxypiperidin-1-yl)-(4-iodophenyl)methanone
CID 43390619
tert-butyl 4-(4-aminobenzoyl)-3-methylpiperazine-1-carboxylate
CID 168509862
4-[(3S)-3-methyl-4-methylsulfonylpiperazine-1-carbonyl]benzoic acid
CID 120552705
[4-[3-(difluoromethoxy)benzoyl]-3-methylpiperazin-1-yl]-[3-(difluoromethoxy)phenyl]methanone
CID 112811910

Frequently Asked Questions

What is the IUPAC name of [(3S)-4-(4-iodobenzoyl)-3-methylpiperazin-1-yl]-(4-iodophenyl)methanone?
The IUPAC name of [(3S)-4-(4-iodobenzoyl)-3-methylpiperazin-1-yl]-(4-iodophenyl)methanone (CID 98089596) is [(3S)-4-(4-iodobenzoyl)-3-methylpiperazin-1-yl]-(4-iodophenyl)methanone.
What is the SMILES notation for [(3S)-4-(4-iodobenzoyl)-3-methylpiperazin-1-yl]-(4-iodophenyl)methanone?
The canonical SMILES for [(3S)-4-(4-iodobenzoyl)-3-methylpiperazin-1-yl]-(4-iodophenyl)methanone is C[C@H]1CN(C(=O)c2ccc(I)cc2)CCN1C(=O)c1ccc(I)cc1.
What is the InChIKey of [(3S)-4-(4-iodobenzoyl)-3-methylpiperazin-1-yl]-(4-iodophenyl)methanone?
The InChIKey is JLIBGNUTTOVMOI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H18I2N2O2/c1-13-12-22(18(24)14-2-6-16(20)7-3-14)10-11-23(13)19(25)15-4-8-17(21)9-5-15/h2-9,13H,10-12H2,1H3/t13-/m0/s1.
What are the key properties of [(3S)-4-(4-iodobenzoyl)-3-methylpiperazin-1-yl]-(4-iodophenyl)methanone?
[(3S)-4-(4-iodobenzoyl)-3-methylpiperazin-1-yl]-(4-iodophenyl)methanone has a molecular weight of 560.17 g/mol, XLogP of 3.88, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-4-(4-iodobenzoyl)-3-methylpiperazin-1-yl]-(4-iodophenyl)methanone is sourced from PubChem (CID 98089596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).