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

C18H17F3N2O6 — CID 67526286

IUPAC2-hydroxy-2-methyl-N-(3-methyl-4-nitrophenyl)-3-[4-(trifluoromethoxy)phenoxy]propanamide
SMILESCc1cc(NC(=O)C(C)(O)COc2ccc(OC(F)(F)F)cc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H17F3N2O6/c1-11-9-12(3-8-15(11)23(26)27)22-16(24)17(2,25)10-28-13-4-6-14(7-5-13)29-18(19,20)21/h3-9,25H,10H2,1-2H3,(H,22,24)
InChIKeyOKKRJMUAMSRYBZ-UHFFFAOYSA-N
MW414.34 g/mol
LogP3.57
Rot. Bonds7

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

2-hydroxy-2-methyl-N-(3-methyl-4-nitrophenyl)-3-[4-(trifluoromethoxy)phenoxy]propanamide (PubChem CID 67526286) has the molecular formula C18H17F3N2O6 and a molecular weight of 414.34 g/mol. Its IUPAC name is 2-hydroxy-2-methyl-N-(3-methyl-4-nitrophenyl)-3-[4-(trifluoromethoxy)phenoxy]propanamide.

Molecular Properties

Compound Name2-hydroxy-2-methyl-N-(3-methyl-4-nitrophenyl)-3-[4-(trifluoromethoxy)phenoxy]propanamide
PubChem CID67526286
Molecular FormulaC18H17F3N2O6
Molecular Weight414.34 g/mol
Exact Mass414.10
IUPAC Name2-hydroxy-2-methyl-N-(3-methyl-4-nitrophenyl)-3-[4-(trifluoromethoxy)phenoxy]propanamide
SMILESCc1cc(NC(=O)C(C)(O)COc2ccc(OC(F)(F)F)cc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H17F3N2O6/c1-11-9-12(3-8-15(11)23(26)27)22-16(24)17(2,25)10-28-13-4-6-14(7-5-13)29-18(19,20)21/h3-9,25H,10H2,1-2H3,(H,22,24)
InChIKeyOKKRJMUAMSRYBZ-UHFFFAOYSA-N
XLogP3.57
TPSA110.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.34
LogP ≤ 53.57
H-Bond Donors ≤ 52
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

(2R)-3-(4-chlorophenoxy)-2-hydroxy-2-methyl-N-(3-methyl-4-nitrophenyl)propanamide
CID 11979027
2-hydroxy-3-[4-(2-hydroxyethyl)phenoxy]-2-methyl-N-(3-methyl-4-nitrophenyl)propanamide
CID 87877458
3-(3,5-dichlorophenoxy)-2-hydroxy-2-methyl-N-(3-methyl-4-nitrophenyl)propanamide
CID 67526895
(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
3-[4-acetamido-3-(trifluoromethyl)phenoxy]-2-hydroxy-2-methyl-N-(3-methyl-4-nitrophenyl)propanamide
CID 67526672
(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
(2S)-2-hydroxy-2-methyl-N-(3-methyl-4-nitrophenyl)butanamide
CID 58773677
(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
(2S)-2-hydroxy-N-(4-iodo-3-methylphenyl)-2-methyl-3-(4-methylphenoxy)propanamide
CID 58592438
2-hydroxy-2-methyl-3-(4-methylphenoxy)-N-(4-methylphenyl)propanamide
CID 23596876

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-methyl-N-(3-methyl-4-nitrophenyl)-3-[4-(trifluoromethoxy)phenoxy]propanamide?
The IUPAC name of 2-hydroxy-2-methyl-N-(3-methyl-4-nitrophenyl)-3-[4-(trifluoromethoxy)phenoxy]propanamide (CID 67526286) is 2-hydroxy-2-methyl-N-(3-methyl-4-nitrophenyl)-3-[4-(trifluoromethoxy)phenoxy]propanamide.
What is the SMILES notation for 2-hydroxy-2-methyl-N-(3-methyl-4-nitrophenyl)-3-[4-(trifluoromethoxy)phenoxy]propanamide?
The canonical SMILES for 2-hydroxy-2-methyl-N-(3-methyl-4-nitrophenyl)-3-[4-(trifluoromethoxy)phenoxy]propanamide is Cc1cc(NC(=O)C(C)(O)COc2ccc(OC(F)(F)F)cc2)ccc1[N+](=O)[O-].
What is the InChIKey of 2-hydroxy-2-methyl-N-(3-methyl-4-nitrophenyl)-3-[4-(trifluoromethoxy)phenoxy]propanamide?
The InChIKey is OKKRJMUAMSRYBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N2O6/c1-11-9-12(3-8-15(11)23(26)27)22-16(24)17(2,25)10-28-13-4-6-14(7-5-13)29-18(19,20)21/h3-9,25H,10H2,1-2H3,(H,22,24).
What are the key properties of 2-hydroxy-2-methyl-N-(3-methyl-4-nitrophenyl)-3-[4-(trifluoromethoxy)phenoxy]propanamide?
2-hydroxy-2-methyl-N-(3-methyl-4-nitrophenyl)-3-[4-(trifluoromethoxy)phenoxy]propanamide has a molecular weight of 414.34 g/mol, XLogP of 3.57, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-methyl-N-(3-methyl-4-nitrophenyl)-3-[4-(trifluoromethoxy)phenoxy]propanamide is sourced from PubChem (CID 67526286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).