[2-[2-[[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]phenyl] hypoiodite

C24H28ClIN2O3 — CID 163737853

About [2-[2-[[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]phenyl] hypoiodite

[2-[2-[[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]phenyl] hypoiodite (PubChem CID 163737853) has the molecular formula C24H28ClIN2O3 and a molecular weight of 554.86 g/mol. Its IUPAC name is [2-[2-[[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]phenyl] hypoiodite.

Molecular Properties

• Compound Name: [2-[2-[[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]phenyl] hypoiodite
• PubChem CID: 163737853
• Molecular Formula: C24H28ClIN2O3
• Molecular Weight: 554.86 g/mol
• Exact Mass: 554.08
• IUPAC Name: [2-[2-[[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]phenyl] hypoiodite
• SMILES: CC(C)[C@@H](NC(=O)Cc1ccccc1OI)C(=O)N1CCC(c2ccc(Cl)cc2)CC1
• InChI: InChI=1S/C24H28ClIN2O3/c1-16(2)23(27-22(29)15-19-5-3-4-6-21(19)31-26)24(30)28-13-11-18(12-14-28)17-7-9-20(25)10-8-17/h3-10,16,18,23H,11-15H2,1-2H3,(H,27,29)/t23-/m1/s1
• InChIKey: LFESZTWNAVCAIC-HSZRJFAPSA-N
• XLogP: 5.16
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.86
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[2-[[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]phenyl] hypoiodite?

The IUPAC name of [2-[2-[[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]phenyl] hypoiodite (CID 163737853) is [2-[2-[[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]phenyl] hypoiodite.

What is the SMILES notation for [2-[2-[[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]phenyl] hypoiodite?

The canonical SMILES for [2-[2-[[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]phenyl] hypoiodite is CC(C)[C@@H](NC(=O)Cc1ccccc1OI)C(=O)N1CCC(c2ccc(Cl)cc2)CC1.

What is the InChIKey of [2-[2-[[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]phenyl] hypoiodite?

The InChIKey is LFESZTWNAVCAIC-HSZRJFAPSA-N. The full InChI is InChI=1S/C24H28ClIN2O3/c1-16(2)23(27-22(29)15-19-5-3-4-6-21(19)31-26)24(30)28-13-11-18(12-14-28)17-7-9-20(25)10-8-17/h3-10,16,18,23H,11-15H2,1-2H3,(H,27,29)/t23-/m1/s1.

What are the key properties of [2-[2-[[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]phenyl] hypoiodite?

[2-[2-[[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]phenyl] hypoiodite has a molecular weight of 554.86 g/mol, XLogP of 5.16, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-[[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]phenyl] hypoiodite is sourced from PubChem (CID 163737853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).