2-[4-fluoro-2-[2-(methanesulfonamido)ethoxy]phenoxy]-N-(2-methoxy-4-pyridinyl)-4-(trifluoromethyl)benzamide

C23H21F4N3O6S — CID 163361501

IUPAC2-[4-fluoro-2-[2-(methanesulfonamido)ethoxy]phenoxy]-N-(2-methoxy-4-pyridinyl)-4-(trifluoromethyl)benzamide
SMILESCOc1cc(NC(=O)c2ccc(C(F)(F)F)cc2Oc2ccc(F)cc2OCCNS(C)(=O)=O)ccn1
InChIInChI=1S/C23H21F4N3O6S/c1-34-21-13-16(7-8-28-21)30-22(31)17-5-3-14(23(25,26)27)11-19(17)36-18-6-4-15(24)12-20(18)35-10-9-29-37(2,32)33/h3-8,11-13,29H,9-10H2,1-2H3,(H,28,30,31)
InChIKeyUSEVVAJJVGISEG-UHFFFAOYSA-N
MW543.50 g/mol
LogP4.22
Rot. Bonds10

About 2-[4-fluoro-2-[2-(methanesulfonamido)ethoxy]phenoxy]-N-(2-methoxy-4-pyridinyl)-4-(trifluoromethyl)benzamide

2-[4-fluoro-2-[2-(methanesulfonamido)ethoxy]phenoxy]-N-(2-methoxy-4-pyridinyl)-4-(trifluoromethyl)benzamide (PubChem CID 163361501) has the molecular formula C23H21F4N3O6S and a molecular weight of 543.50 g/mol. Its IUPAC name is 2-[4-fluoro-2-[2-(methanesulfonamido)ethoxy]phenoxy]-N-(2-methoxy-4-pyridinyl)-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-[4-fluoro-2-[2-(methanesulfonamido)ethoxy]phenoxy]-N-(2-methoxy-4-pyridinyl)-4-(trifluoromethyl)benzamide
PubChem CID163361501
Molecular FormulaC23H21F4N3O6S
Molecular Weight543.50 g/mol
Exact Mass543.11
IUPAC Name2-[4-fluoro-2-[2-(methanesulfonamido)ethoxy]phenoxy]-N-(2-methoxy-4-pyridinyl)-4-(trifluoromethyl)benzamide
SMILESCOc1cc(NC(=O)c2ccc(C(F)(F)F)cc2Oc2ccc(F)cc2OCCNS(C)(=O)=O)ccn1
InChIInChI=1S/C23H21F4N3O6S/c1-34-21-13-16(7-8-28-21)30-22(31)17-5-3-14(23(25,26)27)11-19(17)36-18-6-4-15(24)12-20(18)35-10-9-29-37(2,32)33/h3-8,11-13,29H,9-10H2,1-2H3,(H,28,30,31)
InChIKeyUSEVVAJJVGISEG-UHFFFAOYSA-N
XLogP4.22
TPSA115.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.50
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(4-fluoro-2-methoxyphenoxy)-N-(3-sulfamoylphenyl)-4-(trifluoromethyl)benzamide
CID 90467902
2-[2-(2-amino-2-oxoethoxy)-4-fluorophenoxy]-4-cyclopropyl-N-(2-methoxy-4-pyridinyl)-5-(trifluoromethyl)benzamide
CID 163361470
ethyl 2-[2-[5-cyclopropyl-2-[(2-methoxy-4-pyridinyl)carbamoyl]-4-[4-(trifluoromethyl)phenyl]phenoxy]-5-fluorophenoxy]acetate
CID 175593059
4-cyclopropyl-2-[4-fluoro-2-[(4-methoxyphenyl)methoxy]phenoxy]-N-(2-methoxy-4-pyridinyl)-5-(trifluoromethyl)benzamide
CID 163361307
methyl 5-[[2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzoyl]amino]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzoate
CID 163361333
2-(4-fluoro-2-methylphenoxy)-N-(2-methoxy-4-pyridinyl)-5-(2-methylprop-1-enyl)-4-(trifluoromethyl)benzamide
CID 163361435
2-[4-fluoro-2-[3-(methylamino)propoxy]phenoxy]-N-(3-sulfanylphenyl)-5-(trifluoromethyl)pyridine-3-carboxamide
CID 177358066
2-fluoro-N-(2-methoxy-4-pyridinyl)-3-(trifluoromethyl)benzamide
CID 172774529
methyl 2-fluoro-5-[[2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzoyl]amino]benzoate
CID 163361420
3-(4-fluoro-2-methoxyphenoxy)-N-(2-methylsulfonyl-4-pyridinyl)-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 167198466
2-[4-fluoro-2-[3-(methylamino)propoxy]phenoxy]-N-(2-oxo-1H-pyridin-4-yl)-5-(trifluoromethyl)pyridine-3-carboxamide
CID 177357924
5-chloro-2-(2-cyclopentyloxy-4-fluorophenoxy)-N-(2-methoxy-4-pyridinyl)-6-(trifluoromethyl)pyridine-3-carboxamide
CID 175102230

Frequently Asked Questions

What is the IUPAC name of 2-[4-fluoro-2-[2-(methanesulfonamido)ethoxy]phenoxy]-N-(2-methoxy-4-pyridinyl)-4-(trifluoromethyl)benzamide?
The IUPAC name of 2-[4-fluoro-2-[2-(methanesulfonamido)ethoxy]phenoxy]-N-(2-methoxy-4-pyridinyl)-4-(trifluoromethyl)benzamide (CID 163361501) is 2-[4-fluoro-2-[2-(methanesulfonamido)ethoxy]phenoxy]-N-(2-methoxy-4-pyridinyl)-4-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-[4-fluoro-2-[2-(methanesulfonamido)ethoxy]phenoxy]-N-(2-methoxy-4-pyridinyl)-4-(trifluoromethyl)benzamide?
The canonical SMILES for 2-[4-fluoro-2-[2-(methanesulfonamido)ethoxy]phenoxy]-N-(2-methoxy-4-pyridinyl)-4-(trifluoromethyl)benzamide is COc1cc(NC(=O)c2ccc(C(F)(F)F)cc2Oc2ccc(F)cc2OCCNS(C)(=O)=O)ccn1.
What is the InChIKey of 2-[4-fluoro-2-[2-(methanesulfonamido)ethoxy]phenoxy]-N-(2-methoxy-4-pyridinyl)-4-(trifluoromethyl)benzamide?
The InChIKey is USEVVAJJVGISEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F4N3O6S/c1-34-21-13-16(7-8-28-21)30-22(31)17-5-3-14(23(25,26)27)11-19(17)36-18-6-4-15(24)12-20(18)35-10-9-29-37(2,32)33/h3-8,11-13,29H,9-10H2,1-2H3,(H,28,30,31).
What are the key properties of 2-[4-fluoro-2-[2-(methanesulfonamido)ethoxy]phenoxy]-N-(2-methoxy-4-pyridinyl)-4-(trifluoromethyl)benzamide?
2-[4-fluoro-2-[2-(methanesulfonamido)ethoxy]phenoxy]-N-(2-methoxy-4-pyridinyl)-4-(trifluoromethyl)benzamide has a molecular weight of 543.50 g/mol, XLogP of 4.22, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-fluoro-2-[2-(methanesulfonamido)ethoxy]phenoxy]-N-(2-methoxy-4-pyridinyl)-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 163361501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).