4-(4-acetamidophenoxy)-4-ethyl-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]hexanamide

C24H28F3N3O6 — CID 91594581

IUPAC4-(4-acetamidophenoxy)-4-ethyl-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]hexanamide
SMILESCCC(CC)(CC(C)(O)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1)Oc1ccc(NC(C)=O)cc1
InChIInChI=1S/C24H28F3N3O6/c1-5-23(6-2,36-18-10-7-16(8-11-18)28-15(3)31)14-22(4,33)21(32)29-17-9-12-20(30(34)35)19(13-17)24(25,26)27/h7-13,33H,5-6,14H2,1-4H3,(H,28,31)(H,29,32)
InChIKeyIXYADJJDUDAJRQ-UHFFFAOYSA-N
MW511.50 g/mol
LogP5.29
Rot. Bonds10

About 4-(4-acetamidophenoxy)-4-ethyl-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]hexanamide

4-(4-acetamidophenoxy)-4-ethyl-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]hexanamide (PubChem CID 91594581) has the molecular formula C24H28F3N3O6 and a molecular weight of 511.50 g/mol. Its IUPAC name is 4-(4-acetamidophenoxy)-4-ethyl-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]hexanamide.

Molecular Properties

Compound Name4-(4-acetamidophenoxy)-4-ethyl-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]hexanamide
PubChem CID91594581
Molecular FormulaC24H28F3N3O6
Molecular Weight511.50 g/mol
Exact Mass511.19
IUPAC Name4-(4-acetamidophenoxy)-4-ethyl-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]hexanamide
SMILESCCC(CC)(CC(C)(O)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1)Oc1ccc(NC(C)=O)cc1
InChIInChI=1S/C24H28F3N3O6/c1-5-23(6-2,36-18-10-7-16(8-11-18)28-15(3)31)14-22(4,33)21(32)29-17-9-12-20(30(34)35)19(13-17)24(25,26)27/h7-13,33H,5-6,14H2,1-4H3,(H,28,31)(H,29,32)
InChIKeyIXYADJJDUDAJRQ-UHFFFAOYSA-N
XLogP5.29
TPSA130.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.50
LogP ≤ 55.29
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

3-(4-acetamidophenyl)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
CID 10320189
4-(4-acetamidophenyl)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]butanamide
CID 10433296
(2S)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-3-[4-[(2,2,2-trifluoroacetyl)amino]phenoxy]propanamide
CID 11294883
(2R)-2,3-dihydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
CID 102197176
(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
2-hydroxy-3-(4-hydroxyphenoxy)-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
CID 123428105
(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
(2S)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-4-phenylbutanamide
CID 59129789
(2S)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-4-pyridin-4-ylbutanamide
CID 58860949
3-[4-acetamido-3-(trifluoromethyl)phenoxy]-2-hydroxy-2-methyl-N-(3-methyl-4-nitrophenyl)propanamide
CID 67526672
3-(4-fluorophenyl)sulfanyl-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
CID 14064775

Frequently Asked Questions

What is the IUPAC name of 4-(4-acetamidophenoxy)-4-ethyl-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]hexanamide?
The IUPAC name of 4-(4-acetamidophenoxy)-4-ethyl-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]hexanamide (CID 91594581) is 4-(4-acetamidophenoxy)-4-ethyl-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]hexanamide.
What is the SMILES notation for 4-(4-acetamidophenoxy)-4-ethyl-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]hexanamide?
The canonical SMILES for 4-(4-acetamidophenoxy)-4-ethyl-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]hexanamide is CCC(CC)(CC(C)(O)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1)Oc1ccc(NC(C)=O)cc1.
What is the InChIKey of 4-(4-acetamidophenoxy)-4-ethyl-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]hexanamide?
The InChIKey is IXYADJJDUDAJRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3N3O6/c1-5-23(6-2,36-18-10-7-16(8-11-18)28-15(3)31)14-22(4,33)21(32)29-17-9-12-20(30(34)35)19(13-17)24(25,26)27/h7-13,33H,5-6,14H2,1-4H3,(H,28,31)(H,29,32).
What are the key properties of 4-(4-acetamidophenoxy)-4-ethyl-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]hexanamide?
4-(4-acetamidophenoxy)-4-ethyl-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]hexanamide has a molecular weight of 511.50 g/mol, XLogP of 5.29, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-acetamidophenoxy)-4-ethyl-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]hexanamide is sourced from PubChem (CID 91594581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).