N-(4-nitrophenyl)-3-[4-nitro-3-(trifluoromethyl)anilino]-3-phenylpropanamide

C22H17F3N4O5 — CID 25095580

IUPACN-(4-nitrophenyl)-3-[4-nitro-3-(trifluoromethyl)anilino]-3-phenylpropanamide
SMILESO=C(CC(Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1)c1ccccc1)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H17F3N4O5/c23-22(24,25)18-12-16(8-11-20(18)29(33)34)26-19(14-4-2-1-3-5-14)13-21(30)27-15-6-9-17(10-7-15)28(31)32/h1-12,19,26H,13H2,(H,27,30)
InChIKeyDPSBFDYWMNXUEC-UHFFFAOYSA-N
MW474.40 g/mol
LogP5.70
Rot. Bonds8

About N-(4-nitrophenyl)-3-[4-nitro-3-(trifluoromethyl)anilino]-3-phenylpropanamide

N-(4-nitrophenyl)-3-[4-nitro-3-(trifluoromethyl)anilino]-3-phenylpropanamide (PubChem CID 25095580) has the molecular formula C22H17F3N4O5 and a molecular weight of 474.40 g/mol. Its IUPAC name is N-(4-nitrophenyl)-3-[4-nitro-3-(trifluoromethyl)anilino]-3-phenylpropanamide.

Molecular Properties

Compound NameN-(4-nitrophenyl)-3-[4-nitro-3-(trifluoromethyl)anilino]-3-phenylpropanamide
PubChem CID25095580
Molecular FormulaC22H17F3N4O5
Molecular Weight474.40 g/mol
Exact Mass474.12
IUPAC NameN-(4-nitrophenyl)-3-[4-nitro-3-(trifluoromethyl)anilino]-3-phenylpropanamide
SMILESO=C(CC(Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1)c1ccccc1)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H17F3N4O5/c23-22(24,25)18-12-16(8-11-20(18)29(33)34)26-19(14-4-2-1-3-5-14)13-21(30)27-15-6-9-17(10-7-15)28(31)32/h1-12,19,26H,13H2,(H,27,30)
InChIKeyDPSBFDYWMNXUEC-UHFFFAOYSA-N
XLogP5.70
TPSA127.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.40
LogP ≤ 55.70
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

(3R)-3-methoxy-N-[4-nitro-3-(trifluoromethyl)phenyl]butanamide
CID 97349755
4-(4-nitroanilino)-4-phenylbutan-2-one
CID 14644789
3-amino-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide;methanol
CID 143036887
(2S,4R)-2-hydroxy-N-[4-nitro-3-(trifluoromethyl)phenyl]-4-phenyl-2-(trifluoromethyl)pentanamide
CID 59107792
3-[(4-bromophenyl)sulfonylamino]-N-(4-nitrophenyl)-3-phenylpropanamide
CID 50740445
[2-(4-nitroanilino)-2-oxoethyl] 3,3-diphenylpropanoate
CID 8752563
4-[[1-(4-nitrophenyl)-3-oxo-3-phenylpropyl]amino]benzoic acid
CID 46209615
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-nitro-3-(trifluoromethyl)phenyl]acetamide
CID 75450931
N-[3-(4-fluoro-3-nitroanilino)-3-oxo-1-phenylpropyl]benzamide
CID 55363388
N-[(1S)-3-(4-fluoro-3-nitroanilino)-3-oxo-1-phenylpropyl]benzamide
CID 9207747
(2S)-2-hydroxy-3-[4-nitro-3-(trifluoromethyl)anilino]propanoic acid
CID 126600561
3-(4-nitroanilino)-1-(4-nitrophenyl)-3-[4-(trifluoromethyl)phenyl]propan-1-one
CID 141169778

Frequently Asked Questions

What is the IUPAC name of N-(4-nitrophenyl)-3-[4-nitro-3-(trifluoromethyl)anilino]-3-phenylpropanamide?
The IUPAC name of N-(4-nitrophenyl)-3-[4-nitro-3-(trifluoromethyl)anilino]-3-phenylpropanamide (CID 25095580) is N-(4-nitrophenyl)-3-[4-nitro-3-(trifluoromethyl)anilino]-3-phenylpropanamide.
What is the SMILES notation for N-(4-nitrophenyl)-3-[4-nitro-3-(trifluoromethyl)anilino]-3-phenylpropanamide?
The canonical SMILES for N-(4-nitrophenyl)-3-[4-nitro-3-(trifluoromethyl)anilino]-3-phenylpropanamide is O=C(CC(Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1)c1ccccc1)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-(4-nitrophenyl)-3-[4-nitro-3-(trifluoromethyl)anilino]-3-phenylpropanamide?
The InChIKey is DPSBFDYWMNXUEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N4O5/c23-22(24,25)18-12-16(8-11-20(18)29(33)34)26-19(14-4-2-1-3-5-14)13-21(30)27-15-6-9-17(10-7-15)28(31)32/h1-12,19,26H,13H2,(H,27,30).
What are the key properties of N-(4-nitrophenyl)-3-[4-nitro-3-(trifluoromethyl)anilino]-3-phenylpropanamide?
N-(4-nitrophenyl)-3-[4-nitro-3-(trifluoromethyl)anilino]-3-phenylpropanamide has a molecular weight of 474.40 g/mol, XLogP of 5.70, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-nitrophenyl)-3-[4-nitro-3-(trifluoromethyl)anilino]-3-phenylpropanamide is sourced from PubChem (CID 25095580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).