(2R)-2-(5-fluoro-2-nitrophenoxy)-N-methyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]propanamide

C19H17F4N3O5 — CID 2563637

IUPAC(2R)-2-(5-fluoro-2-nitrophenoxy)-N-methyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]propanamide
SMILESC[C@@H](Oc1cc(F)ccc1[N+](=O)[O-])C(=O)N(C)CC(=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C19H17F4N3O5/c1-11(31-16-9-12(20)7-8-15(16)26(29)30)18(28)25(2)10-17(27)24-14-6-4-3-5-13(14)19(21,22)23/h3-9,11H,10H2,1-2H3,(H,24,27)/t11-/m1/s1
InChIKeyXMHISVYXUHQDBN-LLVKDONJSA-N
MW443.35 g/mol
LogP3.62
Rot. Bonds7

About (2R)-2-(5-fluoro-2-nitrophenoxy)-N-methyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]propanamide

(2R)-2-(5-fluoro-2-nitrophenoxy)-N-methyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]propanamide (PubChem CID 2563637) has the molecular formula C19H17F4N3O5 and a molecular weight of 443.35 g/mol. Its IUPAC name is (2R)-2-(5-fluoro-2-nitrophenoxy)-N-methyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]propanamide.

Molecular Properties

Compound Name(2R)-2-(5-fluoro-2-nitrophenoxy)-N-methyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]propanamide
PubChem CID2563637
Molecular FormulaC19H17F4N3O5
Molecular Weight443.35 g/mol
Exact Mass443.11
IUPAC Name(2R)-2-(5-fluoro-2-nitrophenoxy)-N-methyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]propanamide
SMILESC[C@@H](Oc1cc(F)ccc1[N+](=O)[O-])C(=O)N(C)CC(=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C19H17F4N3O5/c1-11(31-16-9-12(20)7-8-15(16)26(29)30)18(28)25(2)10-17(27)24-14-6-4-3-5-13(14)19(21,22)23/h3-9,11H,10H2,1-2H3,(H,24,27)/t11-/m1/s1
InChIKeyXMHISVYXUHQDBN-LLVKDONJSA-N
XLogP3.62
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.35
LogP ≤ 53.62
H-Bond Donors ≤ 51
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'}

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Related Compounds

2-(5-fluoro-2-nitrophenoxy)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 7846247
2-(5-fluoro-2-nitrophenoxy)-N-(2-methylpropyl)propanamide
CID 78913154
N-tert-butyl-2-(5-fluoro-2-nitrophenoxy)propanamide
CID 78913281
2-(5-fluoro-2-nitrophenoxy)-N-prop-2-enylpropanamide
CID 78913287
(2R)-2-(5-fluoro-2-nitrophenoxy)-N-[2-(4-fluorophenyl)ethyl]propanamide
CID 8873422
2-acetamido-N,3-dimethyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]butanamide
CID 18112777
2-(5-fluoro-2-nitrophenoxy)propanehydrazide
CID 63574593
2-(5-fluoro-2-nitrophenoxy)-N-(2,3,4-trifluorophenyl)propanamide
CID 4842522
N-(4-ethylphenyl)-2-(5-fluoro-2-nitrophenoxy)propanamide
CID 16958827
(2R)-2-(2-chlorophenoxy)-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]propanamide
CID 38488860
2-[benzyl(methyl)amino]-N-methyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]propanamide
CID 42919555
2-(dimethylamino)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 21383101

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(5-fluoro-2-nitrophenoxy)-N-methyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]propanamide?
The IUPAC name of (2R)-2-(5-fluoro-2-nitrophenoxy)-N-methyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]propanamide (CID 2563637) is (2R)-2-(5-fluoro-2-nitrophenoxy)-N-methyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]propanamide.
What is the SMILES notation for (2R)-2-(5-fluoro-2-nitrophenoxy)-N-methyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]propanamide?
The canonical SMILES for (2R)-2-(5-fluoro-2-nitrophenoxy)-N-methyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]propanamide is C[C@@H](Oc1cc(F)ccc1[N+](=O)[O-])C(=O)N(C)CC(=O)Nc1ccccc1C(F)(F)F.
What is the InChIKey of (2R)-2-(5-fluoro-2-nitrophenoxy)-N-methyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]propanamide?
The InChIKey is XMHISVYXUHQDBN-LLVKDONJSA-N. The full InChI is InChI=1S/C19H17F4N3O5/c1-11(31-16-9-12(20)7-8-15(16)26(29)30)18(28)25(2)10-17(27)24-14-6-4-3-5-13(14)19(21,22)23/h3-9,11H,10H2,1-2H3,(H,24,27)/t11-/m1/s1.
What are the key properties of (2R)-2-(5-fluoro-2-nitrophenoxy)-N-methyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]propanamide?
(2R)-2-(5-fluoro-2-nitrophenoxy)-N-methyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]propanamide has a molecular weight of 443.35 g/mol, XLogP of 3.62, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(5-fluoro-2-nitrophenoxy)-N-methyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]propanamide is sourced from PubChem (CID 2563637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).