1-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-7-fluoro-6-hydroxy-1,3-dihydroisoindol-5-yl]-3-(2,2,2-trifluoroethyl)-1,3-diazinan-2-one

C27H19Cl3F6N4O4S — CID 177239232

IUPAC1-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-7-fluoro-6-hydroxy-1,3-dihydroisoindol-5-yl]-3-(2,2,2-trifluoroethyl)-1,3-diazinan-2-one
SMILESO=C(c1c(Sc2c(Cl)cccc2Cl)cc(C(F)(F)Cl)[nH]c1=O)N1Cc2cc(N3CCCN(CC(F)(F)F)C3=O)c(O)c(F)c2C1
InChIInChI=1S/C27H19Cl3F6N4O4S/c28-14-3-1-4-15(29)22(14)45-17-8-18(27(30,35)36)37-23(42)19(17)24(43)39-9-12-7-16(21(41)20(31)13(12)10-39)40-6-2-5-38(25(40)44)11-26(32,33)34/h1,3-4,7-8,41H,2,5-6,9-11H2,(H,37,42)
InChIKeyVMWQWWRKJHCGCH-UHFFFAOYSA-N
MW715.89 g/mol
LogP7.32
Rot. Bonds6

About 1-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-7-fluoro-6-hydroxy-1,3-dihydroisoindol-5-yl]-3-(2,2,2-trifluoroethyl)-1,3-diazinan-2-one

1-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-7-fluoro-6-hydroxy-1,3-dihydroisoindol-5-yl]-3-(2,2,2-trifluoroethyl)-1,3-diazinan-2-one (PubChem CID 177239232) has the molecular formula C27H19Cl3F6N4O4S and a molecular weight of 715.89 g/mol. Its IUPAC name is 1-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-7-fluoro-6-hydroxy-1,3-dihydroisoindol-5-yl]-3-(2,2,2-trifluoroethyl)-1,3-diazinan-2-one.

Molecular Properties

Compound Name1-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-7-fluoro-6-hydroxy-1,3-dihydroisoindol-5-yl]-3-(2,2,2-trifluoroethyl)-1,3-diazinan-2-one
PubChem CID177239232
Molecular FormulaC27H19Cl3F6N4O4S
Molecular Weight715.89 g/mol
Exact Mass714.01
IUPAC Name1-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-7-fluoro-6-hydroxy-1,3-dihydroisoindol-5-yl]-3-(2,2,2-trifluoroethyl)-1,3-diazinan-2-one
SMILESO=C(c1c(Sc2c(Cl)cccc2Cl)cc(C(F)(F)Cl)[nH]c1=O)N1Cc2cc(N3CCCN(CC(F)(F)F)C3=O)c(O)c(F)c2C1
InChIInChI=1S/C27H19Cl3F6N4O4S/c28-14-3-1-4-15(29)22(14)45-17-8-18(27(30,35)36)37-23(42)19(17)24(43)39-9-12-7-16(21(41)20(31)13(12)10-39)40-6-2-5-38(25(40)44)11-26(32,33)34/h1,3-4,7-8,41H,2,5-6,9-11H2,(H,37,42)
InChIKeyVMWQWWRKJHCGCH-UHFFFAOYSA-N
XLogP7.32
TPSA96.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.89
LogP ≤ 57.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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]-7-fluoro-6-hydroxy-1,3-dihydroisoindol-5-yl]-3-(2,2,2-trifluoroethyl)-1,3-diazinan-2-one?
The IUPAC name of 1-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-7-fluoro-6-hydroxy-1,3-dihydroisoindol-5-yl]-3-(2,2,2-trifluoroethyl)-1,3-diazinan-2-one (CID 177239232) is 1-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-7-fluoro-6-hydroxy-1,3-dihydroisoindol-5-yl]-3-(2,2,2-trifluoroethyl)-1,3-diazinan-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]-7-fluoro-6-hydroxy-1,3-dihydroisoindol-5-yl]-3-(2,2,2-trifluoroethyl)-1,3-diazinan-2-one?
The canonical SMILES for 1-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-7-fluoro-6-hydroxy-1,3-dihydroisoindol-5-yl]-3-(2,2,2-trifluoroethyl)-1,3-diazinan-2-one is O=C(c1c(Sc2c(Cl)cccc2Cl)cc(C(F)(F)Cl)[nH]c1=O)N1Cc2cc(N3CCCN(CC(F)(F)F)C3=O)c(O)c(F)c2C1.
What is the InChIKey of 1-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-7-fluoro-6-hydroxy-1,3-dihydroisoindol-5-yl]-3-(2,2,2-trifluoroethyl)-1,3-diazinan-2-one?
The InChIKey is VMWQWWRKJHCGCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19Cl3F6N4O4S/c28-14-3-1-4-15(29)22(14)45-17-8-18(27(30,35)36)37-23(42)19(17)24(43)39-9-12-7-16(21(41)20(31)13(12)10-39)40-6-2-5-38(25(40)44)11-26(32,33)34/h1,3-4,7-8,41H,2,5-6,9-11H2,(H,37,42).
What are the key properties of 1-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-7-fluoro-6-hydroxy-1,3-dihydroisoindol-5-yl]-3-(2,2,2-trifluoroethyl)-1,3-diazinan-2-one?
1-[2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-7-fluoro-6-hydroxy-1,3-dihydroisoindol-5-yl]-3-(2,2,2-trifluoroethyl)-1,3-diazinan-2-one has a molecular weight of 715.89 g/mol, XLogP of 7.32, 6 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]-7-fluoro-6-hydroxy-1,3-dihydroisoindol-5-yl]-3-(2,2,2-trifluoroethyl)-1,3-diazinan-2-one is sourced from PubChem (CID 177239232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).