N-(4-acetyl-5-bromo-6-methoxy-3-pyridinyl)-2-(3,4-difluoro-2-methoxyphenoxy)-5-fluoro-4-(trifluoromethyl)benzamide

C23H15BrF6N2O5 — CID 169249244

IUPACN-(4-acetyl-5-bromo-6-methoxy-3-pyridinyl)-2-(3,4-difluoro-2-methoxyphenoxy)-5-fluoro-4-(trifluoromethyl)benzamide
SMILESCOc1ncc(NC(=O)c2cc(F)c(C(F)(F)F)cc2Oc2ccc(F)c(F)c2OC)c(C(C)=O)c1Br
InChIInChI=1S/C23H15BrF6N2O5/c1-9(33)17-14(8-31-22(36-3)18(17)24)32-21(34)10-6-13(26)11(23(28,29)30)7-16(10)37-15-5-4-12(25)19(27)20(15)35-2/h4-8H,1-3H3,(H,32,34)
InChIKeyRVSAOYAPVOVIJR-UHFFFAOYSA-N
MW593.27 g/mol
LogP6.54
Rot. Bonds7

About N-(4-acetyl-5-bromo-6-methoxy-3-pyridinyl)-2-(3,4-difluoro-2-methoxyphenoxy)-5-fluoro-4-(trifluoromethyl)benzamide

N-(4-acetyl-5-bromo-6-methoxy-3-pyridinyl)-2-(3,4-difluoro-2-methoxyphenoxy)-5-fluoro-4-(trifluoromethyl)benzamide (PubChem CID 169249244) has the molecular formula C23H15BrF6N2O5 and a molecular weight of 593.27 g/mol. Its IUPAC name is N-(4-acetyl-5-bromo-6-methoxy-3-pyridinyl)-2-(3,4-difluoro-2-methoxyphenoxy)-5-fluoro-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-(4-acetyl-5-bromo-6-methoxy-3-pyridinyl)-2-(3,4-difluoro-2-methoxyphenoxy)-5-fluoro-4-(trifluoromethyl)benzamide
PubChem CID169249244
Molecular FormulaC23H15BrF6N2O5
Molecular Weight593.27 g/mol
Exact Mass592.01
IUPAC NameN-(4-acetyl-5-bromo-6-methoxy-3-pyridinyl)-2-(3,4-difluoro-2-methoxyphenoxy)-5-fluoro-4-(trifluoromethyl)benzamide
SMILESCOc1ncc(NC(=O)c2cc(F)c(C(F)(F)F)cc2Oc2ccc(F)c(F)c2OC)c(C(C)=O)c1Br
InChIInChI=1S/C23H15BrF6N2O5/c1-9(33)17-14(8-31-22(36-3)18(17)24)32-21(34)10-6-13(26)11(23(28,29)30)7-16(10)37-15-5-4-12(25)19(27)20(15)35-2/h4-8H,1-3H3,(H,32,34)
InChIKeyRVSAOYAPVOVIJR-UHFFFAOYSA-N
XLogP6.54
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.27
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-acetyl-4-pyridinyl)-2-(3,4-difluoro-2-methoxyphenoxy)-5-fluoro-4-(trifluoromethyl)benzamide
CID 169249630
methyl 3-bromo-2-(3,4-difluoro-2-methylphenoxy)-5-(trifluoromethyl)pyridine-4-carboxylate
CID 169249301
5-bromo-N-(3-carbamoylphenyl)-2-(3,4-difluoro-2-methoxyphenoxy)pyridine-3-carboxamide
CID 167198230
N-(2-bromo-5-methyl-4-pyridinyl)-2-fluoro-6-[3-fluoro-2-methoxy-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethoxy)benzamide
CID 170201834
methyl 5-[[6-(3,4-difluoro-2-methoxyphenoxy)-2-fluoro-4-methoxy-3-(trifluoromethyl)benzoyl]amino]pyrimidine-2-carboxylate
CID 154645475
N-(3-carbamoyl-1-bicyclo[1.1.1]pentanyl)-2-(3,4-difluoro-2-methoxyphenoxy)-5-(trifluoromethyl)pyridine-3-carboxamide
CID 170556640
tert-butyl 6-(3,4-difluoro-2-methoxyphenoxy)-2-methyl-3-(trifluoromethyl)benzoate
CID 154645445
N-(5-bromo-2-methoxy-3-pyridinyl)-4-fluoro-3-(trifluoromethyl)benzenesulfonamide
CID 118321360
4-chloro-2-[2-(3,4-difluoro-2-methoxyphenoxy)-5-fluoro-4-(trifluoromethyl)phenyl]-1,6-naphthyridine
CID 169249618
2-[2-(3,4-difluoro-2-methoxyphenoxy)-5-fluoro-4-(trifluoromethyl)phenyl]-4-oxo-1H-1,6-naphthyridine-5-carboxylic acid
CID 169249336
4-[[6-(3,4-difluoro-2-methoxyphenoxy)-4-methoxy-2-(methylamino)-3-(trifluoromethyl)benzoyl]amino]-N-methylpyridine-2-carboxamide
CID 154644850
4-(3,4-difluoro-2-methoxyphenoxy)-N-(3-methylsulfanylphenyl)-6-(trifluoromethyl)pyridazine-3-carboxamide;ethane
CID 171071780

Frequently Asked Questions

What is the IUPAC name of N-(4-acetyl-5-bromo-6-methoxy-3-pyridinyl)-2-(3,4-difluoro-2-methoxyphenoxy)-5-fluoro-4-(trifluoromethyl)benzamide?
The IUPAC name of N-(4-acetyl-5-bromo-6-methoxy-3-pyridinyl)-2-(3,4-difluoro-2-methoxyphenoxy)-5-fluoro-4-(trifluoromethyl)benzamide (CID 169249244) is N-(4-acetyl-5-bromo-6-methoxy-3-pyridinyl)-2-(3,4-difluoro-2-methoxyphenoxy)-5-fluoro-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-(4-acetyl-5-bromo-6-methoxy-3-pyridinyl)-2-(3,4-difluoro-2-methoxyphenoxy)-5-fluoro-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-(4-acetyl-5-bromo-6-methoxy-3-pyridinyl)-2-(3,4-difluoro-2-methoxyphenoxy)-5-fluoro-4-(trifluoromethyl)benzamide is COc1ncc(NC(=O)c2cc(F)c(C(F)(F)F)cc2Oc2ccc(F)c(F)c2OC)c(C(C)=O)c1Br.
What is the InChIKey of N-(4-acetyl-5-bromo-6-methoxy-3-pyridinyl)-2-(3,4-difluoro-2-methoxyphenoxy)-5-fluoro-4-(trifluoromethyl)benzamide?
The InChIKey is RVSAOYAPVOVIJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15BrF6N2O5/c1-9(33)17-14(8-31-22(36-3)18(17)24)32-21(34)10-6-13(26)11(23(28,29)30)7-16(10)37-15-5-4-12(25)19(27)20(15)35-2/h4-8H,1-3H3,(H,32,34).
What are the key properties of N-(4-acetyl-5-bromo-6-methoxy-3-pyridinyl)-2-(3,4-difluoro-2-methoxyphenoxy)-5-fluoro-4-(trifluoromethyl)benzamide?
N-(4-acetyl-5-bromo-6-methoxy-3-pyridinyl)-2-(3,4-difluoro-2-methoxyphenoxy)-5-fluoro-4-(trifluoromethyl)benzamide has a molecular weight of 593.27 g/mol, XLogP of 6.54, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetyl-5-bromo-6-methoxy-3-pyridinyl)-2-(3,4-difluoro-2-methoxyphenoxy)-5-fluoro-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 169249244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).