3-[4-acetamido-3-(trifluoromethyl)phenoxy]-2-hydroxy-2-methyl-N-(3-methyl-4-nitrophenyl)propanamide

C20H20F3N3O6 — CID 67526672

IUPAC3-[4-acetamido-3-(trifluoromethyl)phenoxy]-2-hydroxy-2-methyl-N-(3-methyl-4-nitrophenyl)propanamide
SMILESCC(=O)Nc1ccc(OCC(C)(O)C(=O)Nc2ccc([N+](=O)[O-])c(C)c2)cc1C(F)(F)F
InChIInChI=1S/C20H20F3N3O6/c1-11-8-13(4-7-17(11)26(30)31)25-18(28)19(3,29)10-32-14-5-6-16(24-12(2)27)15(9-14)20(21,22)23/h4-9,29H,10H2,1-3H3,(H,24,27)(H,25,28)
InChIKeyHJSCLRPSXJAZRG-UHFFFAOYSA-N
MW455.39 g/mol
LogP3.65
Rot. Bonds7

About 3-[4-acetamido-3-(trifluoromethyl)phenoxy]-2-hydroxy-2-methyl-N-(3-methyl-4-nitrophenyl)propanamide

3-[4-acetamido-3-(trifluoromethyl)phenoxy]-2-hydroxy-2-methyl-N-(3-methyl-4-nitrophenyl)propanamide (PubChem CID 67526672) has the molecular formula C20H20F3N3O6 and a molecular weight of 455.39 g/mol. Its IUPAC name is 3-[4-acetamido-3-(trifluoromethyl)phenoxy]-2-hydroxy-2-methyl-N-(3-methyl-4-nitrophenyl)propanamide.

Molecular Properties

Compound Name3-[4-acetamido-3-(trifluoromethyl)phenoxy]-2-hydroxy-2-methyl-N-(3-methyl-4-nitrophenyl)propanamide
PubChem CID67526672
Molecular FormulaC20H20F3N3O6
Molecular Weight455.39 g/mol
Exact Mass455.13
IUPAC Name3-[4-acetamido-3-(trifluoromethyl)phenoxy]-2-hydroxy-2-methyl-N-(3-methyl-4-nitrophenyl)propanamide
SMILESCC(=O)Nc1ccc(OCC(C)(O)C(=O)Nc2ccc([N+](=O)[O-])c(C)c2)cc1C(F)(F)F
InChIInChI=1S/C20H20F3N3O6/c1-11-8-13(4-7-17(11)26(30)31)25-18(28)19(3,29)10-32-14-5-6-16(24-12(2)27)15(9-14)20(21,22)23/h4-9,29H,10H2,1-3H3,(H,24,27)(H,25,28)
InChIKeyHJSCLRPSXJAZRG-UHFFFAOYSA-N
XLogP3.65
TPSA130.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.39
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-hydroxy-2-methyl-N-(3-methyl-4-nitrophenyl)-3-[4-(trifluoromethoxy)phenoxy]propanamide
CID 67526286
3-(3,5-dichlorophenoxy)-2-hydroxy-2-methyl-N-(3-methyl-4-nitrophenyl)propanamide
CID 67526895
(2R)-3-(4-chlorophenoxy)-2-hydroxy-2-methyl-N-(3-methyl-4-nitrophenyl)propanamide
CID 11979027
(2S)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-3-[4-[(2,2,2-trifluoroacetyl)amino]phenoxy]propanamide
CID 11294883
2-hydroxy-3-(4-hydroxyphenoxy)-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
CID 123428105
2-hydroxy-3-[4-(2-hydroxyethyl)phenoxy]-2-methyl-N-(3-methyl-4-nitrophenyl)propanamide
CID 87877458
(2S)-N-(4-cyano-3-methylphenyl)-2-hydroxy-2-methyl-3-(4-methylphenoxy)propanamide;(2S)-2-hydroxy-2-methyl-N-(3-methyl-4-nitrophenyl)-3-(4-methylphenoxy)propanamide
CID 161391813
(2S)-3-(4-acetamidophenoxy)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide;(2R)-3-bromo-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide;N-(4-hydroxyphenyl)acetamide;vanadium
CID 161424128
(2S)-2-hydroxy-2-methyl-N-(3-methyl-4-nitrophenyl)butanamide
CID 58773677
(2R)-3-(3,4-difluorophenoxy)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide;(2R)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-3-(2,3,4,6-tetrafluoro-5-methylphenoxy)propanamide
CID 159119437
(2S)-N-(3-chloro-4-isocyanophenyl)-2-hydroxy-2-methyl-3-(4-methylphenoxy)propanamide;tris((2S)-2-hydroxy-N-(4-isocyano-3-methylphenyl)-2-methyl-3-(4-methylphenoxy)propanamide);(2S)-2-hydroxy-2-methyl-N-(3-methyl-4-nitrophenyl)-3-(4-methylphenoxy)propanamide
CID 158001861
3-(2,4-dichloro-3,5-dimethylphenoxy)-2-hydroxy-2-methyl-N-(3-methyl-4-nitrophenyl)propanamide
CID 87432516

Frequently Asked Questions

What is the IUPAC name of 3-[4-acetamido-3-(trifluoromethyl)phenoxy]-2-hydroxy-2-methyl-N-(3-methyl-4-nitrophenyl)propanamide?
The IUPAC name of 3-[4-acetamido-3-(trifluoromethyl)phenoxy]-2-hydroxy-2-methyl-N-(3-methyl-4-nitrophenyl)propanamide (CID 67526672) is 3-[4-acetamido-3-(trifluoromethyl)phenoxy]-2-hydroxy-2-methyl-N-(3-methyl-4-nitrophenyl)propanamide.
What is the SMILES notation for 3-[4-acetamido-3-(trifluoromethyl)phenoxy]-2-hydroxy-2-methyl-N-(3-methyl-4-nitrophenyl)propanamide?
The canonical SMILES for 3-[4-acetamido-3-(trifluoromethyl)phenoxy]-2-hydroxy-2-methyl-N-(3-methyl-4-nitrophenyl)propanamide is CC(=O)Nc1ccc(OCC(C)(O)C(=O)Nc2ccc([N+](=O)[O-])c(C)c2)cc1C(F)(F)F.
What is the InChIKey of 3-[4-acetamido-3-(trifluoromethyl)phenoxy]-2-hydroxy-2-methyl-N-(3-methyl-4-nitrophenyl)propanamide?
The InChIKey is HJSCLRPSXJAZRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N3O6/c1-11-8-13(4-7-17(11)26(30)31)25-18(28)19(3,29)10-32-14-5-6-16(24-12(2)27)15(9-14)20(21,22)23/h4-9,29H,10H2,1-3H3,(H,24,27)(H,25,28).
What are the key properties of 3-[4-acetamido-3-(trifluoromethyl)phenoxy]-2-hydroxy-2-methyl-N-(3-methyl-4-nitrophenyl)propanamide?
3-[4-acetamido-3-(trifluoromethyl)phenoxy]-2-hydroxy-2-methyl-N-(3-methyl-4-nitrophenyl)propanamide has a molecular weight of 455.39 g/mol, XLogP of 3.65, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-acetamido-3-(trifluoromethyl)phenoxy]-2-hydroxy-2-methyl-N-(3-methyl-4-nitrophenyl)propanamide is sourced from PubChem (CID 67526672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).