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

C27H23Cl3F2N4O3S — CID 177238507

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

N-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-1,3-dihydroisoindol-5-yl]piperidine-1-carboxamide (PubChem CID 177238507) has the molecular formula C27H23Cl3F2N4O3S and a molecular weight of 627.93 g/mol. Its IUPAC name is N-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-1,3-dihydroisoindol-5-yl]piperidine-1-carboxamide.

Molecular Properties

• Compound Name: N-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-1,3-dihydroisoindol-5-yl]piperidine-1-carboxamide
• PubChem CID: 177238507
• Molecular Formula: C27H23Cl3F2N4O3S
• Molecular Weight: 627.93 g/mol
• Exact Mass: 626.05
• IUPAC Name: N-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-1,3-dihydroisoindol-5-yl]piperidine-1-carboxamide
• SMILES: O=C(Nc1ccc2c(c1)CN(C(=O)c1c(Sc3c(Cl)cccc3Cl)cc(C(F)(F)Cl)[nH]c1=O)C2)N1CCCCC1
• InChI: InChI=1S/C27H23Cl3F2N4O3S/c28-18-5-4-6-19(29)23(18)40-20-12-21(27(30,31)32)34-24(37)22(20)25(38)36-13-15-7-8-17(11-16(15)14-36)33-26(39)35-9-2-1-3-10-35/h4-8,11-12H,1-3,9-10,13-14H2,(H,33,39)(H,34,37)
• InChIKey: AGLIXRYEATZBER-UHFFFAOYSA-N
• XLogP: 7.29
• TPSA: 85.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.93
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-1,3-dihydroisoindol-5-yl]piperidine-1-carboxamide (CID 177238507) is N-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-1,3-dihydroisoindol-5-yl]piperidine-1-carboxamide.

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

The canonical SMILES for N-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-1,3-dihydroisoindol-5-yl]piperidine-1-carboxamide is O=C(Nc1ccc2c(c1)CN(C(=O)c1c(Sc3c(Cl)cccc3Cl)cc(C(F)(F)Cl)[nH]c1=O)C2)N1CCCCC1.

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

The InChIKey is AGLIXRYEATZBER-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23Cl3F2N4O3S/c28-18-5-4-6-19(29)23(18)40-20-12-21(27(30,31)32)34-24(37)22(20)25(38)36-13-15-7-8-17(11-16(15)14-36)33-26(39)35-9-2-1-3-10-35/h4-8,11-12H,1-3,9-10,13-14H2,(H,33,39)(H,34,37).

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

N-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-1,3-dihydroisoindol-5-yl]piperidine-1-carboxamide has a molecular weight of 627.93 g/mol, XLogP of 7.29, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-1,3-dihydroisoindol-5-yl]piperidine-1-carboxamide is sourced from PubChem (CID 177238507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).