2-[3,5-dichloro-4-[3-(4,4-difluoropiperidin-1-yl)sulfonyl-4-methoxyphenoxy]phenyl]-6-(difluoromethyl)-1,2,4-triazine-3,5-dione

C22H18Cl2F4N4O6S — CID 170251609

IUPAC2-[3,5-dichloro-4-[3-(4,4-difluoropiperidin-1-yl)sulfonyl-4-methoxyphenoxy]phenyl]-6-(difluoromethyl)-1,2,4-triazine-3,5-dione
SMILESCOc1ccc(Oc2c(Cl)cc(-n3nc(C(F)F)c(=O)[nH]c3=O)cc2Cl)cc1S(=O)(=O)N1CCC(F)(F)CC1
InChIInChI=1S/C22H18Cl2F4N4O6S/c1-37-15-3-2-12(10-16(15)39(35,36)31-6-4-22(27,28)5-7-31)38-18-13(23)8-11(9-14(18)24)32-21(34)29-20(33)17(30-32)19(25)26/h2-3,8-10,19H,4-7H2,1H3,(H,29,33,34)
InChIKeyPFMJQRQTFNOERQ-UHFFFAOYSA-N
MW613.37 g/mol
LogP4.39
Rot. Bonds7

About 2-[3,5-dichloro-4-[3-(4,4-difluoropiperidin-1-yl)sulfonyl-4-methoxyphenoxy]phenyl]-6-(difluoromethyl)-1,2,4-triazine-3,5-dione

2-[3,5-dichloro-4-[3-(4,4-difluoropiperidin-1-yl)sulfonyl-4-methoxyphenoxy]phenyl]-6-(difluoromethyl)-1,2,4-triazine-3,5-dione (PubChem CID 170251609) has the molecular formula C22H18Cl2F4N4O6S and a molecular weight of 613.37 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-[3-(4,4-difluoropiperidin-1-yl)sulfonyl-4-methoxyphenoxy]phenyl]-6-(difluoromethyl)-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name2-[3,5-dichloro-4-[3-(4,4-difluoropiperidin-1-yl)sulfonyl-4-methoxyphenoxy]phenyl]-6-(difluoromethyl)-1,2,4-triazine-3,5-dione
PubChem CID170251609
Molecular FormulaC22H18Cl2F4N4O6S
Molecular Weight613.37 g/mol
Exact Mass612.03
IUPAC Name2-[3,5-dichloro-4-[3-(4,4-difluoropiperidin-1-yl)sulfonyl-4-methoxyphenoxy]phenyl]-6-(difluoromethyl)-1,2,4-triazine-3,5-dione
SMILESCOc1ccc(Oc2c(Cl)cc(-n3nc(C(F)F)c(=O)[nH]c3=O)cc2Cl)cc1S(=O)(=O)N1CCC(F)(F)CC1
InChIInChI=1S/C22H18Cl2F4N4O6S/c1-37-15-3-2-12(10-16(15)39(35,36)31-6-4-22(27,28)5-7-31)38-18-13(23)8-11(9-14(18)24)32-21(34)29-20(33)17(30-32)19(25)26/h2-3,8-10,19H,4-7H2,1H3,(H,29,33,34)
InChIKeyPFMJQRQTFNOERQ-UHFFFAOYSA-N
XLogP4.39
TPSA123.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.37
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[3,5-dichloro-4-[3-(4,4-difluoropiperidin-1-yl)sulfonyl-4-methoxyphenoxy]phenyl]-6-(difluoromethyl)-1,2,4-triazine-3,5-dione with MolForge

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Related Compounds

2-[3,5-dichloro-4-(4-hydroxy-3-methylsulfonylphenoxy)phenyl]-6-(difluoromethyl)-1,2,4-triazine-3,5-dione;2-[3,5-dichloro-4-(4-methoxy-3-methylsulfonylphenoxy)phenyl]-6-(difluoromethyl)-1,2,4-triazine-3,5-dione;tribromoborane
CID 158747062
N-(4-cyanobut-1-en-2-yl)-5-[2,6-dichloro-4-[6-(difluoromethyl)-3,5-dioxo-1,2,4-triazin-2-yl]phenoxy]-2-methoxybenzenesulfonamide
CID 166675996
2-[3,5-dichloro-4-[4-methoxy-3-[(1-methoxycarbonylcyclopropyl)-sulfinatoamino]phenoxy]phenyl]-6-(difluoromethyl)-3,5-dioxo-1,2,4-triazine
CID 166666206
5-[2,6-dichloro-4-[6-(difluoromethyl)-3,5-dioxo-1,2,4-triazin-2-yl]phenoxy]-2-hydroxy-N-(3-hydroxy-1-bicyclo[1.1.1]pentanyl)benzenesulfonamide
CID 159700343
N-[3-[[5-[2,6-dichloro-4-[6-(difluoromethyl)-3,5-dioxo-1,2,4-triazin-2-yl]phenoxy]-2-hydroxyphenyl]sulfonylamino]cyclobutyl]cyclopropanecarboxamide
CID 160911071
1-[[5-[2,6-dichloro-4-[6-(difluoromethyl)-3,5-dioxo-1,2,4-triazin-2-yl]phenoxy]-2-hydroxyphenyl]sulfonylamino]-N-(2,2-difluoroethyl)cyclopropane-1-carboxamide
CID 158644205
N-[2-(1-cyanocyclopropyl)ethyl]-5-[2,6-dichloro-4-[6-(difluoromethyl)-3,5-dioxo-1,2,4-triazin-2-yl]phenoxy]-2-hydroxybenzenesulfonamide
CID 166675975
5-[2,6-dichloro-4-[6-(difluoromethyl)-3,5-dioxo-1,2,4-triazin-2-yl]phenoxy]-2-hydroxy-3-pentylbenzenesulfonamide
CID 175809194
2-[4-(3-amino-4-methoxyphenoxy)-3,5-dichlorophenyl]-1,2,4-triazine-3,5-dione
CID 22339553
5-[2,6-dichloro-4-(2,4-dioxoimidazolidin-1-yl)phenoxy]-2-methoxy-N,N-dimethylbenzenesulfonamide
CID 24786094
2-[3,5-dichloro-4-[(4-ethylsulfanyl-5-phenylmethoxy-2-pyridinyl)oxy]phenyl]-6-(difluoromethyl)-1,2,4-triazine-3,5-dione
CID 162457643
4-(4-bromo-2,6-dichlorophenoxy)-2-(4,4-difluoropiperidin-1-yl)sulfonylphenol;5-(4-bromo-2,6-dichlorophenoxy)-2-hydroxybenzenesulfonyl chloride;4,4-difluoropiperidine
CID 162215981

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dichloro-4-[3-(4,4-difluoropiperidin-1-yl)sulfonyl-4-methoxyphenoxy]phenyl]-6-(difluoromethyl)-1,2,4-triazine-3,5-dione?
The IUPAC name of 2-[3,5-dichloro-4-[3-(4,4-difluoropiperidin-1-yl)sulfonyl-4-methoxyphenoxy]phenyl]-6-(difluoromethyl)-1,2,4-triazine-3,5-dione (CID 170251609) is 2-[3,5-dichloro-4-[3-(4,4-difluoropiperidin-1-yl)sulfonyl-4-methoxyphenoxy]phenyl]-6-(difluoromethyl)-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 2-[3,5-dichloro-4-[3-(4,4-difluoropiperidin-1-yl)sulfonyl-4-methoxyphenoxy]phenyl]-6-(difluoromethyl)-1,2,4-triazine-3,5-dione?
The canonical SMILES for 2-[3,5-dichloro-4-[3-(4,4-difluoropiperidin-1-yl)sulfonyl-4-methoxyphenoxy]phenyl]-6-(difluoromethyl)-1,2,4-triazine-3,5-dione is COc1ccc(Oc2c(Cl)cc(-n3nc(C(F)F)c(=O)[nH]c3=O)cc2Cl)cc1S(=O)(=O)N1CCC(F)(F)CC1.
What is the InChIKey of 2-[3,5-dichloro-4-[3-(4,4-difluoropiperidin-1-yl)sulfonyl-4-methoxyphenoxy]phenyl]-6-(difluoromethyl)-1,2,4-triazine-3,5-dione?
The InChIKey is PFMJQRQTFNOERQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl2F4N4O6S/c1-37-15-3-2-12(10-16(15)39(35,36)31-6-4-22(27,28)5-7-31)38-18-13(23)8-11(9-14(18)24)32-21(34)29-20(33)17(30-32)19(25)26/h2-3,8-10,19H,4-7H2,1H3,(H,29,33,34).
What are the key properties of 2-[3,5-dichloro-4-[3-(4,4-difluoropiperidin-1-yl)sulfonyl-4-methoxyphenoxy]phenyl]-6-(difluoromethyl)-1,2,4-triazine-3,5-dione?
2-[3,5-dichloro-4-[3-(4,4-difluoropiperidin-1-yl)sulfonyl-4-methoxyphenoxy]phenyl]-6-(difluoromethyl)-1,2,4-triazine-3,5-dione has a molecular weight of 613.37 g/mol, XLogP of 4.39, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dichloro-4-[3-(4,4-difluoropiperidin-1-yl)sulfonyl-4-methoxyphenoxy]phenyl]-6-(difluoromethyl)-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 170251609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).