6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbaldehyde;2-[6-methoxy-2-methyl-5-[2-oxo-3-(2,2,2-trifluoroethyl)-1,3-diazinan-1-yl]-1,3-dihydroisoindol-1-yl]acetonitrile

C31H27Cl3F5N5O4S — CID 177238365

IUPAC6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbaldehyde;2-[6-methoxy-2-methyl-5-[2-oxo-3-(2,2,2-trifluoroethyl)-1,3-diazinan-1-yl]-1,3-dihydroisoindol-1-yl]acetonitrile
SMILESCOc1cc2c(cc1N1CCCN(CC(F)(F)F)C1=O)CN(C)C2CC#N.O=Cc1c(Sc2c(Cl)cccc2Cl)cc(C(F)(F)Cl)[nH]c1=O
InChIInChI=1S/C18H21F3N4O2.C13H6Cl3F2NO2S/c1-23-10-12-8-15(16(27-2)9-13(12)14(23)4-5-22)25-7-3-6-24(17(25)26)11-18(19,20)21;14-7-2-1-3-8(15)11(7)22-9-4-10(13(16,17)18)19-12(21)6(9)5-20/h8-9,14H,3-4,6-7,10-11H2,1-2H3;1-5H,(H,19,21)
InChIKeyACYXKZSWAWYFIE-UHFFFAOYSA-N
MW767.00 g/mol
LogP8.22
Rot. Bonds8

About 6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbaldehyde;2-[6-methoxy-2-methyl-5-[2-oxo-3-(2,2,2-trifluoroethyl)-1,3-diazinan-1-yl]-1,3-dihydroisoindol-1-yl]acetonitrile

6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbaldehyde;2-[6-methoxy-2-methyl-5-[2-oxo-3-(2,2,2-trifluoroethyl)-1,3-diazinan-1-yl]-1,3-dihydroisoindol-1-yl]acetonitrile (PubChem CID 177238365) has the molecular formula C31H27Cl3F5N5O4S and a molecular weight of 767.00 g/mol. Its IUPAC name is 6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbaldehyde;2-[6-methoxy-2-methyl-5-[2-oxo-3-(2,2,2-trifluoroethyl)-1,3-diazinan-1-yl]-1,3-dihydroisoindol-1-yl]acetonitrile.

Molecular Properties

Compound Name6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbaldehyde;2-[6-methoxy-2-methyl-5-[2-oxo-3-(2,2,2-trifluoroethyl)-1,3-diazinan-1-yl]-1,3-dihydroisoindol-1-yl]acetonitrile
PubChem CID177238365
Molecular FormulaC31H27Cl3F5N5O4S
Molecular Weight767.00 g/mol
Exact Mass765.08
IUPAC Name6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbaldehyde;2-[6-methoxy-2-methyl-5-[2-oxo-3-(2,2,2-trifluoroethyl)-1,3-diazinan-1-yl]-1,3-dihydroisoindol-1-yl]acetonitrile
SMILESCOc1cc2c(cc1N1CCCN(CC(F)(F)F)C1=O)CN(C)C2CC#N.O=Cc1c(Sc2c(Cl)cccc2Cl)cc(C(F)(F)Cl)[nH]c1=O
InChIInChI=1S/C18H21F3N4O2.C13H6Cl3F2NO2S/c1-23-10-12-8-15(16(27-2)9-13(12)14(23)4-5-22)25-7-3-6-24(17(25)26)11-18(19,20)21;14-7-2-1-3-8(15)11(7)22-9-4-10(13(16,17)18)19-12(21)6(9)5-20/h8-9,14H,3-4,6-7,10-11H2,1-2H3;1-5H,(H,19,21)
InChIKeyACYXKZSWAWYFIE-UHFFFAOYSA-N
XLogP8.22
TPSA109.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.00
LogP ≤ 58.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbaldehyde;2-[6-methoxy-2-methyl-5-[2-oxo-3-(2,2,2-trifluoroethyl)-1,3-diazinan-1-yl]-1,3-dihydroisoindol-1-yl]acetonitrile?
The IUPAC name of 6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbaldehyde;2-[6-methoxy-2-methyl-5-[2-oxo-3-(2,2,2-trifluoroethyl)-1,3-diazinan-1-yl]-1,3-dihydroisoindol-1-yl]acetonitrile (CID 177238365) is 6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbaldehyde;2-[6-methoxy-2-methyl-5-[2-oxo-3-(2,2,2-trifluoroethyl)-1,3-diazinan-1-yl]-1,3-dihydroisoindol-1-yl]acetonitrile.
What is the SMILES notation for 6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbaldehyde;2-[6-methoxy-2-methyl-5-[2-oxo-3-(2,2,2-trifluoroethyl)-1,3-diazinan-1-yl]-1,3-dihydroisoindol-1-yl]acetonitrile?
The canonical SMILES for 6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbaldehyde;2-[6-methoxy-2-methyl-5-[2-oxo-3-(2,2,2-trifluoroethyl)-1,3-diazinan-1-yl]-1,3-dihydroisoindol-1-yl]acetonitrile is COc1cc2c(cc1N1CCCN(CC(F)(F)F)C1=O)CN(C)C2CC#N.O=Cc1c(Sc2c(Cl)cccc2Cl)cc(C(F)(F)Cl)[nH]c1=O.
What is the InChIKey of 6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbaldehyde;2-[6-methoxy-2-methyl-5-[2-oxo-3-(2,2,2-trifluoroethyl)-1,3-diazinan-1-yl]-1,3-dihydroisoindol-1-yl]acetonitrile?
The InChIKey is ACYXKZSWAWYFIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N4O2.C13H6Cl3F2NO2S/c1-23-10-12-8-15(16(27-2)9-13(12)14(23)4-5-22)25-7-3-6-24(17(25)26)11-18(19,20)21;14-7-2-1-3-8(15)11(7)22-9-4-10(13(16,17)18)19-12(21)6(9)5-20/h8-9,14H,3-4,6-7,10-11H2,1-2H3;1-5H,(H,19,21).
What are the key properties of 6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbaldehyde;2-[6-methoxy-2-methyl-5-[2-oxo-3-(2,2,2-trifluoroethyl)-1,3-diazinan-1-yl]-1,3-dihydroisoindol-1-yl]acetonitrile?
6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbaldehyde;2-[6-methoxy-2-methyl-5-[2-oxo-3-(2,2,2-trifluoroethyl)-1,3-diazinan-1-yl]-1,3-dihydroisoindol-1-yl]acetonitrile has a molecular weight of 767.00 g/mol, XLogP of 8.22, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbaldehyde;2-[6-methoxy-2-methyl-5-[2-oxo-3-(2,2,2-trifluoroethyl)-1,3-diazinan-1-yl]-1,3-dihydroisoindol-1-yl]acetonitrile is sourced from PubChem (CID 177238365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).