tert-butyl N-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-1,3-dihydroisoindol-5-yl]carbamate

C26H22Cl3F2N3O4S — CID 177238579

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

tert-butyl N-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-1,3-dihydroisoindol-5-yl]carbamate (PubChem CID 177238579) has the molecular formula C26H22Cl3F2N3O4S and a molecular weight of 616.90 g/mol. Its IUPAC name is tert-butyl N-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-1,3-dihydroisoindol-5-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-1,3-dihydroisoindol-5-yl]carbamate
• PubChem CID: 177238579
• Molecular Formula: C26H22Cl3F2N3O4S
• Molecular Weight: 616.90 g/mol
• Exact Mass: 615.04
• IUPAC Name: tert-butyl N-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-1,3-dihydroisoindol-5-yl]carbamate
• SMILES: CC(C)(C)OC(=O)Nc1ccc2c(c1)CN(C(=O)c1c(Sc3c(Cl)cccc3Cl)cc(C(F)(F)Cl)[nH]c1=O)C2
• InChI: InChI=1S/C26H22Cl3F2N3O4S/c1-25(2,3)38-24(37)32-15-8-7-13-11-34(12-14(13)9-15)23(36)20-18(10-19(26(29,30)31)33-22(20)35)39-21-16(27)5-4-6-17(21)28/h4-10H,11-12H2,1-3H3,(H,32,37)(H,33,35)
• InChIKey: FSXMJEPGGXHXDM-UHFFFAOYSA-N
• XLogP: 7.62
• TPSA: 91.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.90
LogP ≤ 5	7.62
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 tert-butyl N-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-1,3-dihydroisoindol-5-yl]carbamate?

The IUPAC name of tert-butyl N-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-1,3-dihydroisoindol-5-yl]carbamate (CID 177238579) is tert-butyl N-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-1,3-dihydroisoindol-5-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-1,3-dihydroisoindol-5-yl]carbamate is CC(C)(C)OC(=O)Nc1ccc2c(c1)CN(C(=O)c1c(Sc3c(Cl)cccc3Cl)cc(C(F)(F)Cl)[nH]c1=O)C2.

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

The InChIKey is FSXMJEPGGXHXDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22Cl3F2N3O4S/c1-25(2,3)38-24(37)32-15-8-7-13-11-34(12-14(13)9-15)23(36)20-18(10-19(26(29,30)31)33-22(20)35)39-21-16(27)5-4-6-17(21)28/h4-10H,11-12H2,1-3H3,(H,32,37)(H,33,35).

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

tert-butyl N-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-1,3-dihydroisoindol-5-yl]carbamate has a molecular weight of 616.90 g/mol, XLogP of 7.62, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-1,3-dihydroisoindol-5-yl]carbamate is sourced from PubChem (CID 177238579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).