2-fluoro-3-methyl-4-(2-morpholin-4-ylethoxy)-N-(1-oxidopyridin-1-ium-3-yl)-6-[4-(trifluoromethoxy)phenoxy]benzamide

C26H25F4N3O6 — CID 170241471

IUPAC2-fluoro-3-methyl-4-(2-morpholin-4-ylethoxy)-N-(1-oxidopyridin-1-ium-3-yl)-6-[4-(trifluoromethoxy)phenoxy]benzamide
SMILESCc1c(OCCN2CCOCC2)cc(Oc2ccc(OC(F)(F)F)cc2)c(C(=O)Nc2ccc[n+]([O-])c2)c1F
InChIInChI=1S/C26H25F4N3O6/c1-17-21(37-14-11-32-9-12-36-13-10-32)15-22(38-19-4-6-20(7-5-19)39-26(28,29)30)23(24(17)27)25(34)31-18-3-2-8-33(35)16-18/h2-8,15-16H,9-14H2,1H3,(H,31,34)
InChIKeyZFQNDTLUCCGSFB-UHFFFAOYSA-N
MW551.49 g/mol
LogP4.42
Rot. Bonds9

About 2-fluoro-3-methyl-4-(2-morpholin-4-ylethoxy)-N-(1-oxidopyridin-1-ium-3-yl)-6-[4-(trifluoromethoxy)phenoxy]benzamide

2-fluoro-3-methyl-4-(2-morpholin-4-ylethoxy)-N-(1-oxidopyridin-1-ium-3-yl)-6-[4-(trifluoromethoxy)phenoxy]benzamide (PubChem CID 170241471) has the molecular formula C26H25F4N3O6 and a molecular weight of 551.49 g/mol. Its IUPAC name is 2-fluoro-3-methyl-4-(2-morpholin-4-ylethoxy)-N-(1-oxidopyridin-1-ium-3-yl)-6-[4-(trifluoromethoxy)phenoxy]benzamide.

Molecular Properties

Compound Name2-fluoro-3-methyl-4-(2-morpholin-4-ylethoxy)-N-(1-oxidopyridin-1-ium-3-yl)-6-[4-(trifluoromethoxy)phenoxy]benzamide
PubChem CID170241471
Molecular FormulaC26H25F4N3O6
Molecular Weight551.49 g/mol
Exact Mass551.17
IUPAC Name2-fluoro-3-methyl-4-(2-morpholin-4-ylethoxy)-N-(1-oxidopyridin-1-ium-3-yl)-6-[4-(trifluoromethoxy)phenoxy]benzamide
SMILESCc1c(OCCN2CCOCC2)cc(Oc2ccc(OC(F)(F)F)cc2)c(C(=O)Nc2ccc[n+]([O-])c2)c1F
InChIInChI=1S/C26H25F4N3O6/c1-17-21(37-14-11-32-9-12-36-13-10-32)15-22(38-19-4-6-20(7-5-19)39-26(28,29)30)23(24(17)27)25(34)31-18-3-2-8-33(35)16-18/h2-8,15-16H,9-14H2,1H3,(H,31,34)
InChIKeyZFQNDTLUCCGSFB-UHFFFAOYSA-N
XLogP4.42
TPSA96.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.49
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-[2-(dimethylamino)ethoxy]-2-fluoro-3-methyl-N-(1-oxidopyridin-1-ium-3-yl)-6-[4-(trifluoromethoxy)phenoxy]benzamide
CID 170241466
4-(cyclopropylmethyl)-2-fluoro-N-(1-oxidopyridin-1-ium-3-yl)-6-[4-(trifluoromethoxy)phenoxy]benzamide
CID 167320531
2-fluoro-3-methyl-N-(2-oxidopyridazin-2-ium-4-yl)-6-[4-(trifluoromethoxy)phenoxy]benzamide
CID 170241447
1-[4-(3-morpholin-4-ylpropoxy)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 25015279
2-morpholin-4-ylethyl 4-(trifluoromethoxy)benzoate
CID 166930213
tert-butyl N-[3-(2-morpholin-4-ylethoxy)-5-(trifluoromethoxy)phenyl]carbamate
CID 131743232
N-(4-chloro-3-methylphenyl)-2-methyl-6-(2-morpholin-4-ylethoxy)benzamide
CID 134195679
N-methyl-3-(2-morpholin-4-ylethoxy)-5-(trifluoromethoxy)aniline
CID 164584084
7-methoxy-1-(2-morpholin-4-ylethyl)-N-[3-(trifluoromethoxy)phenyl]indazole-3-carboxamide
CID 20604475
1-[4-methyl-3-(2-morpholin-4-ylethoxy)phenyl]-3-phenylurea
CID 90894366
2-fluoro-N-(1-hydroxypyridin-1-ium-4-yl)-4-(trifluoromethoxy)-6-[4-(trifluoromethoxy)phenoxy]benzamide
CID 170242253
1-(2-morpholin-4-ylethyl)-3-[2-[4-(trifluoromethoxy)phenyl]propan-2-yl]urea
CID 167980023

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-methyl-4-(2-morpholin-4-ylethoxy)-N-(1-oxidopyridin-1-ium-3-yl)-6-[4-(trifluoromethoxy)phenoxy]benzamide?
The IUPAC name of 2-fluoro-3-methyl-4-(2-morpholin-4-ylethoxy)-N-(1-oxidopyridin-1-ium-3-yl)-6-[4-(trifluoromethoxy)phenoxy]benzamide (CID 170241471) is 2-fluoro-3-methyl-4-(2-morpholin-4-ylethoxy)-N-(1-oxidopyridin-1-ium-3-yl)-6-[4-(trifluoromethoxy)phenoxy]benzamide.
What is the SMILES notation for 2-fluoro-3-methyl-4-(2-morpholin-4-ylethoxy)-N-(1-oxidopyridin-1-ium-3-yl)-6-[4-(trifluoromethoxy)phenoxy]benzamide?
The canonical SMILES for 2-fluoro-3-methyl-4-(2-morpholin-4-ylethoxy)-N-(1-oxidopyridin-1-ium-3-yl)-6-[4-(trifluoromethoxy)phenoxy]benzamide is Cc1c(OCCN2CCOCC2)cc(Oc2ccc(OC(F)(F)F)cc2)c(C(=O)Nc2ccc[n+]([O-])c2)c1F.
What is the InChIKey of 2-fluoro-3-methyl-4-(2-morpholin-4-ylethoxy)-N-(1-oxidopyridin-1-ium-3-yl)-6-[4-(trifluoromethoxy)phenoxy]benzamide?
The InChIKey is ZFQNDTLUCCGSFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F4N3O6/c1-17-21(37-14-11-32-9-12-36-13-10-32)15-22(38-19-4-6-20(7-5-19)39-26(28,29)30)23(24(17)27)25(34)31-18-3-2-8-33(35)16-18/h2-8,15-16H,9-14H2,1H3,(H,31,34).
What are the key properties of 2-fluoro-3-methyl-4-(2-morpholin-4-ylethoxy)-N-(1-oxidopyridin-1-ium-3-yl)-6-[4-(trifluoromethoxy)phenoxy]benzamide?
2-fluoro-3-methyl-4-(2-morpholin-4-ylethoxy)-N-(1-oxidopyridin-1-ium-3-yl)-6-[4-(trifluoromethoxy)phenoxy]benzamide has a molecular weight of 551.49 g/mol, XLogP of 4.42, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-methyl-4-(2-morpholin-4-ylethoxy)-N-(1-oxidopyridin-1-ium-3-yl)-6-[4-(trifluoromethoxy)phenoxy]benzamide is sourced from PubChem (CID 170241471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).