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

C19H17F3N2O6 — CID 11235641

IUPAC(2S)-3-(4-acetylphenoxy)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
SMILESCC(=O)c1ccc(OC[C@](C)(O)C(=O)Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)cc1
InChIInChI=1S/C19H17F3N2O6/c1-11(25)12-3-6-14(7-4-12)30-10-18(2,27)17(26)23-13-5-8-16(24(28)29)15(9-13)19(20,21)22/h3-9,27H,10H2,1-2H3,(H,23,26)/t18-/m0/s1
InChIKeyMTQMKPLSGRIFHX-SFHVURJKSA-N
MW426.35 g/mol
LogP3.58
Rot. Bonds7

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

(2S)-3-(4-acetylphenoxy)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide (PubChem CID 11235641) has the molecular formula C19H17F3N2O6 and a molecular weight of 426.35 g/mol. Its IUPAC name is (2S)-3-(4-acetylphenoxy)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound Name(2S)-3-(4-acetylphenoxy)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
PubChem CID11235641
Molecular FormulaC19H17F3N2O6
Molecular Weight426.35 g/mol
Exact Mass426.10
IUPAC Name(2S)-3-(4-acetylphenoxy)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
SMILESCC(=O)c1ccc(OC[C@](C)(O)C(=O)Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)cc1
InChIInChI=1S/C19H17F3N2O6/c1-11(25)12-3-6-14(7-4-12)30-10-18(2,27)17(26)23-13-5-8-16(24(28)29)15(9-13)19(20,21)22/h3-9,27H,10H2,1-2H3,(H,23,26)/t18-/m0/s1
InChIKeyMTQMKPLSGRIFHX-SFHVURJKSA-N
XLogP3.58
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.35
LogP ≤ 53.58
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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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-acetylphenoxy)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of (2S)-3-(4-acetylphenoxy)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide (CID 11235641) is (2S)-3-(4-acetylphenoxy)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for (2S)-3-(4-acetylphenoxy)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for (2S)-3-(4-acetylphenoxy)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide is CC(=O)c1ccc(OC[C@](C)(O)C(=O)Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)cc1.
What is the InChIKey of (2S)-3-(4-acetylphenoxy)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide?
The InChIKey is MTQMKPLSGRIFHX-SFHVURJKSA-N. The full InChI is InChI=1S/C19H17F3N2O6/c1-11(25)12-3-6-14(7-4-12)30-10-18(2,27)17(26)23-13-5-8-16(24(28)29)15(9-13)19(20,21)22/h3-9,27H,10H2,1-2H3,(H,23,26)/t18-/m0/s1.
What are the key properties of (2S)-3-(4-acetylphenoxy)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide?
(2S)-3-(4-acetylphenoxy)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide has a molecular weight of 426.35 g/mol, XLogP of 3.58, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(4-acetylphenoxy)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 11235641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).