2-[(4-fluorophenoxy)methyl]-3-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide

C18H16F4N2O5 — CID 143142158

IUPAC2-[(4-fluorophenoxy)methyl]-3-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
SMILESCC(CO)(COc1ccc(F)cc1)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIInChI=1S/C18H16F4N2O5/c1-17(9-25,10-29-13-5-2-11(19)3-6-13)16(26)23-12-4-7-15(24(27)28)14(8-12)18(20,21)22/h2-8,25H,9-10H2,1H3,(H,23,26)
InChIKeyHBQDVXKRSOHJRI-UHFFFAOYSA-N
MW416.33 g/mol
LogP3.77
Rot. Bonds7

About 2-[(4-fluorophenoxy)methyl]-3-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide

2-[(4-fluorophenoxy)methyl]-3-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide (PubChem CID 143142158) has the molecular formula C18H16F4N2O5 and a molecular weight of 416.33 g/mol. Its IUPAC name is 2-[(4-fluorophenoxy)methyl]-3-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound Name2-[(4-fluorophenoxy)methyl]-3-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
PubChem CID143142158
Molecular FormulaC18H16F4N2O5
Molecular Weight416.33 g/mol
Exact Mass416.10
IUPAC Name2-[(4-fluorophenoxy)methyl]-3-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
SMILESCC(CO)(COc1ccc(F)cc1)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIInChI=1S/C18H16F4N2O5/c1-17(9-25,10-29-13-5-2-11(19)3-6-13)16(26)23-12-4-7-15(24(27)28)14(8-12)18(20,21)22/h2-8,25H,9-10H2,1H3,(H,23,26)
InChIKeyHBQDVXKRSOHJRI-UHFFFAOYSA-N
XLogP3.77
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.33
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[(4-fluorophenoxy)methyl]-3-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(hydroxymethyl)-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-3-[3-(pentafluoro-λ6-sulfanyl)phenoxy]propanamide
CID 145082836
(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
(2R)-2,3-dihydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
CID 102197176
(2S)-3-(4-fluoroanilino)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
CID 10092430
2-methoxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
CID 3959919
3-(4-fluorophenyl)sulfanyl-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
CID 14064775
(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
(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)-3-(4-fluorophenoxy)-2-hydroxy-2-methyl-N-[4-nitroso-3-(trifluoromethyl)phenyl]propanamide
CID 142885807
3-(4-fluorophenyl)sulfanyl-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
CID 143036883
2-hydroxy-2-methyl-N-(3-methyl-4-nitrophenyl)-3-[4-(trifluoromethoxy)phenoxy]propanamide
CID 67526286

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenoxy)methyl]-3-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of 2-[(4-fluorophenoxy)methyl]-3-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide (CID 143142158) is 2-[(4-fluorophenoxy)methyl]-3-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for 2-[(4-fluorophenoxy)methyl]-3-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for 2-[(4-fluorophenoxy)methyl]-3-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide is CC(CO)(COc1ccc(F)cc1)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1.
What is the InChIKey of 2-[(4-fluorophenoxy)methyl]-3-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide?
The InChIKey is HBQDVXKRSOHJRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F4N2O5/c1-17(9-25,10-29-13-5-2-11(19)3-6-13)16(26)23-12-4-7-15(24(27)28)14(8-12)18(20,21)22/h2-8,25H,9-10H2,1H3,(H,23,26).
What are the key properties of 2-[(4-fluorophenoxy)methyl]-3-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide?
2-[(4-fluorophenoxy)methyl]-3-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide has a molecular weight of 416.33 g/mol, XLogP of 3.77, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenoxy)methyl]-3-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 143142158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).