2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl-methylamino]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide

C16H20F5N3O4 — CID 55628161

IUPAC2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl-methylamino]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide
SMILESCCOc1cc(CN(C)CC(=O)NC(=O)NCC(F)(F)F)ccc1OC(F)F
InChIInChI=1S/C16H20F5N3O4/c1-3-27-12-6-10(4-5-11(12)28-14(17)18)7-24(2)8-13(25)23-15(26)22-9-16(19,20)21/h4-6,14H,3,7-9H2,1-2H3,(H2,22,23,25,26)
InChIKeyJIIUSYXXGJIYKT-UHFFFAOYSA-N
MW413.34 g/mol
LogP2.51
Rot. Bonds9

About 2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl-methylamino]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide

2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl-methylamino]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide (PubChem CID 55628161) has the molecular formula C16H20F5N3O4 and a molecular weight of 413.34 g/mol. Its IUPAC name is 2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl-methylamino]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide.

Molecular Properties

Compound Name2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl-methylamino]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide
PubChem CID55628161
Molecular FormulaC16H20F5N3O4
Molecular Weight413.34 g/mol
Exact Mass413.14
IUPAC Name2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl-methylamino]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide
SMILESCCOc1cc(CN(C)CC(=O)NC(=O)NCC(F)(F)F)ccc1OC(F)F
InChIInChI=1S/C16H20F5N3O4/c1-3-27-12-6-10(4-5-11(12)28-14(17)18)7-24(2)8-13(25)23-15(26)22-9-16(19,20)21/h4-6,14H,3,7-9H2,1-2H3,(H2,22,23,25,26)
InChIKeyJIIUSYXXGJIYKT-UHFFFAOYSA-N
XLogP2.51
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.34
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(tert-butylcarbamoyl)-2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl-methylamino]acetamide
CID 46405970
2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-N-(ethylcarbamoyl)acetamide
CID 9023545
3-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl-methylamino]propan-1-ol
CID 51080580
N'-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-N'-methylethane-1,2-diamine
CID 55104178
N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2-methoxy-N-methylethanamine
CID 51078381
2-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]-N-[(4-methoxyphenyl)methyl]acetamide
CID 9104719
methyl 2-[[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl-methylamino]methyl]furan-3-carboxylate
CID 55627952
N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-2-[(4-ethylphenyl)methyl-methylamino]acetamide
CID 8794511
4-[[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl-methylamino]methyl]-N-phenylbenzamide
CID 46406297
N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-N,5-dimethylthiophene-2-carboxamide
CID 55612240
N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-5-fluoro-N,2-dimethylbenzamide
CID 55612338
1-[2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl-methylamino]acetyl]-2,3-dihydroindole-5-sulfonamide
CID 55628044

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl-methylamino]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide?
The IUPAC name of 2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl-methylamino]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide (CID 55628161) is 2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl-methylamino]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide.
What is the SMILES notation for 2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl-methylamino]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide?
The canonical SMILES for 2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl-methylamino]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide is CCOc1cc(CN(C)CC(=O)NC(=O)NCC(F)(F)F)ccc1OC(F)F.
What is the InChIKey of 2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl-methylamino]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide?
The InChIKey is JIIUSYXXGJIYKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F5N3O4/c1-3-27-12-6-10(4-5-11(12)28-14(17)18)7-24(2)8-13(25)23-15(26)22-9-16(19,20)21/h4-6,14H,3,7-9H2,1-2H3,(H2,22,23,25,26).
What are the key properties of 2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl-methylamino]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide?
2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl-methylamino]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide has a molecular weight of 413.34 g/mol, XLogP of 2.51, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl-methylamino]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide is sourced from PubChem (CID 55628161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).