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

C32H35Cl3F2N4O4S — CID 177239658

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

butane;1-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-3-(methoxymethyl)-1,3-dihydroisoindol-5-yl]-3-methyl-1,3-diazinan-2-one (PubChem CID 177239658) has the molecular formula C32H35Cl3F2N4O4S and a molecular weight of 716.08 g/mol. Its IUPAC name is butane;1-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-3-(methoxymethyl)-1,3-dihydroisoindol-5-yl]-3-methyl-1,3-diazinan-2-one.

Molecular Properties

• Compound Name: butane;1-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-3-(methoxymethyl)-1,3-dihydroisoindol-5-yl]-3-methyl-1,3-diazinan-2-one
• PubChem CID: 177239658
• Molecular Formula: C32H35Cl3F2N4O4S
• Molecular Weight: 716.08 g/mol
• Exact Mass: 714.14
• IUPAC Name: butane;1-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-3-(methoxymethyl)-1,3-dihydroisoindol-5-yl]-3-methyl-1,3-diazinan-2-one
• SMILES: CCCC.COCC1c2cc(N3CCCN(C)C3=O)ccc2CN1C(=O)c1c(Sc2c(Cl)cccc2Cl)cc(C(F)(F)Cl)[nH]c1=O
• InChI: InChI=1S/C28H25Cl3F2N4O4S.C4H10/c1-35-9-4-10-36(27(35)40)16-8-7-15-13-37(20(14-41-2)17(15)11-16)26(39)23-21(12-22(28(31,32)33)34-25(23)38)42-24-18(29)5-3-6-19(24)30;1-3-4-2/h3,5-8,11-12,20H,4,9-10,13-14H2,1-2H3,(H,34,38);3-4H2,1-2H3
• InChIKey: JSLURKUDRIGSOR-UHFFFAOYSA-N
• XLogP: 8.53
• TPSA: 85.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.08
LogP ≤ 5	8.53
H-Bond Donors ≤ 5	1
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 butane;1-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-3-(methoxymethyl)-1,3-dihydroisoindol-5-yl]-3-methyl-1,3-diazinan-2-one?

The IUPAC name of butane;1-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-3-(methoxymethyl)-1,3-dihydroisoindol-5-yl]-3-methyl-1,3-diazinan-2-one (CID 177239658) is butane;1-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-3-(methoxymethyl)-1,3-dihydroisoindol-5-yl]-3-methyl-1,3-diazinan-2-one.

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

The canonical SMILES for butane;1-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-3-(methoxymethyl)-1,3-dihydroisoindol-5-yl]-3-methyl-1,3-diazinan-2-one is CCCC.COCC1c2cc(N3CCCN(C)C3=O)ccc2CN1C(=O)c1c(Sc2c(Cl)cccc2Cl)cc(C(F)(F)Cl)[nH]c1=O.

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

The InChIKey is JSLURKUDRIGSOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25Cl3F2N4O4S.C4H10/c1-35-9-4-10-36(27(35)40)16-8-7-15-13-37(20(14-41-2)17(15)11-16)26(39)23-21(12-22(28(31,32)33)34-25(23)38)42-24-18(29)5-3-6-19(24)30;1-3-4-2/h3,5-8,11-12,20H,4,9-10,13-14H2,1-2H3,(H,34,38);3-4H2,1-2H3.

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

butane;1-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-3-(methoxymethyl)-1,3-dihydroisoindol-5-yl]-3-methyl-1,3-diazinan-2-one has a molecular weight of 716.08 g/mol, XLogP of 8.53, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for butane;1-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-3-(methoxymethyl)-1,3-dihydroisoindol-5-yl]-3-methyl-1,3-diazinan-2-one is sourced from PubChem (CID 177239658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).