1-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-1,3-dihydroisoindol-5-yl]piperazin-2-one

C25H19Cl3F2N4O3S — CID 177238604

About 1-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-1,3-dihydroisoindol-5-yl]piperazin-2-one

1-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-1,3-dihydroisoindol-5-yl]piperazin-2-one (PubChem CID 177238604) has the molecular formula C25H19Cl3F2N4O3S and a molecular weight of 599.87 g/mol. Its IUPAC name is 1-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-1,3-dihydroisoindol-5-yl]piperazin-2-one.

Molecular Properties

• Compound Name: 1-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-1,3-dihydroisoindol-5-yl]piperazin-2-one
• PubChem CID: 177238604
• Molecular Formula: C25H19Cl3F2N4O3S
• Molecular Weight: 599.87 g/mol
• Exact Mass: 598.02
• IUPAC Name: 1-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-1,3-dihydroisoindol-5-yl]piperazin-2-one
• SMILES: O=C(c1c(Sc2c(Cl)cccc2Cl)cc(C(F)(F)Cl)[nH]c1=O)N1Cc2ccc(N3CCNCC3=O)cc2C1
• InChI: InChI=1S/C25H19Cl3F2N4O3S/c26-16-2-1-3-17(27)22(16)38-18-9-19(25(28,29)30)32-23(36)21(18)24(37)33-11-13-4-5-15(8-14(13)12-33)34-7-6-31-10-20(34)35/h1-5,8-9,31H,6-7,10-12H2,(H,32,36)
• InChIKey: UJRRRLUPPSHXFT-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 85.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.87
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-1,3-dihydroisoindol-5-yl]piperazin-2-one?

The IUPAC name of 1-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-1,3-dihydroisoindol-5-yl]piperazin-2-one (CID 177238604) is 1-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-1,3-dihydroisoindol-5-yl]piperazin-2-one.

What is the SMILES notation for 1-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-1,3-dihydroisoindol-5-yl]piperazin-2-one?

The canonical SMILES for 1-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-1,3-dihydroisoindol-5-yl]piperazin-2-one is O=C(c1c(Sc2c(Cl)cccc2Cl)cc(C(F)(F)Cl)[nH]c1=O)N1Cc2ccc(N3CCNCC3=O)cc2C1.

What is the InChIKey of 1-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-1,3-dihydroisoindol-5-yl]piperazin-2-one?

The InChIKey is UJRRRLUPPSHXFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19Cl3F2N4O3S/c26-16-2-1-3-17(27)22(16)38-18-9-19(25(28,29)30)32-23(36)21(18)24(37)33-11-13-4-5-15(8-14(13)12-33)34-7-6-31-10-20(34)35/h1-5,8-9,31H,6-7,10-12H2,(H,32,36).

What are the key properties of 1-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-1,3-dihydroisoindol-5-yl]piperazin-2-one?

1-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-1,3-dihydroisoindol-5-yl]piperazin-2-one has a molecular weight of 599.87 g/mol, XLogP of 5.21, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-1,3-dihydroisoindol-5-yl]piperazin-2-one is sourced from PubChem (CID 177238604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).