5-[2,6-dichloro-4-[3,5-dioxo-6-(trifluoromethyl)-1,2,4-triazin-2-yl]phenoxy]-N-(3,3-difluorocyclobutyl)-2-methoxybenzamide

C22H15Cl2F5N4O5 — CID 157410605

IUPAC5-[2,6-dichloro-4-[3,5-dioxo-6-(trifluoromethyl)-1,2,4-triazin-2-yl]phenoxy]-N-(3,3-difluorocyclobutyl)-2-methoxybenzamide
SMILESCOc1ccc(Oc2c(Cl)cc(-n3nc(C(F)(F)F)c(=O)[nH]c3=O)cc2Cl)cc1C(=O)NC1CC(F)(F)C1
InChIInChI=1S/C22H15Cl2F5N4O5/c1-37-15-3-2-11(6-12(15)18(34)30-9-7-21(25,26)8-9)38-16-13(23)4-10(5-14(16)24)33-20(36)31-19(35)17(32-33)22(27,28)29/h2-6,9H,7-8H2,1H3,(H,30,34)(H,31,35,36)
InChIKeyFEPKBQWZDYHTKF-UHFFFAOYSA-N
MW581.28 g/mol
LogP4.57
Rot. Bonds6

About 5-[2,6-dichloro-4-[3,5-dioxo-6-(trifluoromethyl)-1,2,4-triazin-2-yl]phenoxy]-N-(3,3-difluorocyclobutyl)-2-methoxybenzamide

5-[2,6-dichloro-4-[3,5-dioxo-6-(trifluoromethyl)-1,2,4-triazin-2-yl]phenoxy]-N-(3,3-difluorocyclobutyl)-2-methoxybenzamide (PubChem CID 157410605) has the molecular formula C22H15Cl2F5N4O5 and a molecular weight of 581.28 g/mol. Its IUPAC name is 5-[2,6-dichloro-4-[3,5-dioxo-6-(trifluoromethyl)-1,2,4-triazin-2-yl]phenoxy]-N-(3,3-difluorocyclobutyl)-2-methoxybenzamide.

Molecular Properties

Compound Name5-[2,6-dichloro-4-[3,5-dioxo-6-(trifluoromethyl)-1,2,4-triazin-2-yl]phenoxy]-N-(3,3-difluorocyclobutyl)-2-methoxybenzamide
PubChem CID157410605
Molecular FormulaC22H15Cl2F5N4O5
Molecular Weight581.28 g/mol
Exact Mass580.03
IUPAC Name5-[2,6-dichloro-4-[3,5-dioxo-6-(trifluoromethyl)-1,2,4-triazin-2-yl]phenoxy]-N-(3,3-difluorocyclobutyl)-2-methoxybenzamide
SMILESCOc1ccc(Oc2c(Cl)cc(-n3nc(C(F)(F)F)c(=O)[nH]c3=O)cc2Cl)cc1C(=O)NC1CC(F)(F)C1
InChIInChI=1S/C22H15Cl2F5N4O5/c1-37-15-3-2-11(6-12(15)18(34)30-9-7-21(25,26)8-9)38-16-13(23)4-10(5-14(16)24)33-20(36)31-19(35)17(32-33)22(27,28)29/h2-6,9H,7-8H2,1H3,(H,30,34)(H,31,35,36)
InChIKeyFEPKBQWZDYHTKF-UHFFFAOYSA-N
XLogP4.57
TPSA115.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.28
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-[2,6-dichloro-4-[3,5-dioxo-6-(trifluoromethyl)-1,2,4-triazin-2-yl]phenoxy]-N-(3,3-difluorocyclobutyl)-2-methoxybenzamide with MolForge

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Related Compounds

5-(4-bromo-2,6-dichlorophenoxy)-N-cyclobutyl-2-methoxybenzamide
CID 162457633
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
5-(4-bromo-2,6-dichlorophenoxy)-2-methoxy-N-(oxolan-3-yl)benzamide
CID 166666185
2-[3,5-dichloro-4-[4-methoxy-3-[(1-methoxycarbonylcyclopropyl)-sulfinatoamino]phenoxy]phenyl]-6-(difluoromethyl)-3,5-dioxo-1,2,4-triazine
CID 166666206
2-[4-(3-bromo-4-methoxyphenoxy)-3,5-dimethylphenyl]-N-(4-methylcyclohexyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 90884121
2-[3,5-dichloro-4-[4-methyl-3-[(Z)-1,1,1-trifluoro-2-methylhept-3-en-3-yl]phenoxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;ethane
CID 155720273
5-[2,6-dichloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-N-[(1R,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]-2-hydroxybenzamide
CID 10392244
6-amino-2-[3,5-dichloro-4-[4-methyl-3-[(Z)-2-methyl-5-oxohept-3-en-4-yl]phenoxy]phenyl]-1,2,4-triazine-3,5-dione
CID 155720316
2-[3,5-dichloro-4-[3-[(Z)-1-cyclopentylbut-1-enyl]-4-methylphenoxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;ethane
CID 155720432
2-[3,5-dichloro-4-[3-[(Z)-1-cyclopropyl-4-methylhex-2-en-2-yl]-4-methylphenoxy]phenyl]-6-methyl-1,2,4-triazine-3,5-dione
CID 155720348
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
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

Frequently Asked Questions

What is the IUPAC name of 5-[2,6-dichloro-4-[3,5-dioxo-6-(trifluoromethyl)-1,2,4-triazin-2-yl]phenoxy]-N-(3,3-difluorocyclobutyl)-2-methoxybenzamide?
The IUPAC name of 5-[2,6-dichloro-4-[3,5-dioxo-6-(trifluoromethyl)-1,2,4-triazin-2-yl]phenoxy]-N-(3,3-difluorocyclobutyl)-2-methoxybenzamide (CID 157410605) is 5-[2,6-dichloro-4-[3,5-dioxo-6-(trifluoromethyl)-1,2,4-triazin-2-yl]phenoxy]-N-(3,3-difluorocyclobutyl)-2-methoxybenzamide.
What is the SMILES notation for 5-[2,6-dichloro-4-[3,5-dioxo-6-(trifluoromethyl)-1,2,4-triazin-2-yl]phenoxy]-N-(3,3-difluorocyclobutyl)-2-methoxybenzamide?
The canonical SMILES for 5-[2,6-dichloro-4-[3,5-dioxo-6-(trifluoromethyl)-1,2,4-triazin-2-yl]phenoxy]-N-(3,3-difluorocyclobutyl)-2-methoxybenzamide is COc1ccc(Oc2c(Cl)cc(-n3nc(C(F)(F)F)c(=O)[nH]c3=O)cc2Cl)cc1C(=O)NC1CC(F)(F)C1.
What is the InChIKey of 5-[2,6-dichloro-4-[3,5-dioxo-6-(trifluoromethyl)-1,2,4-triazin-2-yl]phenoxy]-N-(3,3-difluorocyclobutyl)-2-methoxybenzamide?
The InChIKey is FEPKBQWZDYHTKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15Cl2F5N4O5/c1-37-15-3-2-11(6-12(15)18(34)30-9-7-21(25,26)8-9)38-16-13(23)4-10(5-14(16)24)33-20(36)31-19(35)17(32-33)22(27,28)29/h2-6,9H,7-8H2,1H3,(H,30,34)(H,31,35,36).
What are the key properties of 5-[2,6-dichloro-4-[3,5-dioxo-6-(trifluoromethyl)-1,2,4-triazin-2-yl]phenoxy]-N-(3,3-difluorocyclobutyl)-2-methoxybenzamide?
5-[2,6-dichloro-4-[3,5-dioxo-6-(trifluoromethyl)-1,2,4-triazin-2-yl]phenoxy]-N-(3,3-difluorocyclobutyl)-2-methoxybenzamide has a molecular weight of 581.28 g/mol, XLogP of 4.57, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,6-dichloro-4-[3,5-dioxo-6-(trifluoromethyl)-1,2,4-triazin-2-yl]phenoxy]-N-(3,3-difluorocyclobutyl)-2-methoxybenzamide is sourced from PubChem (CID 157410605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).