3-[2-nitro-4-(trifluoromethyl)anilino]-N-[[4-(pyridin-3-ylmethoxy)phenyl]methyl]propanamide

C23H21F3N4O4 — CID 46476014

IUPAC3-[2-nitro-4-(trifluoromethyl)anilino]-N-[[4-(pyridin-3-ylmethoxy)phenyl]methyl]propanamide
SMILESO=C(CCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])NCc1ccc(OCc2cccnc2)cc1
InChIInChI=1S/C23H21F3N4O4/c24-23(25,26)18-5-8-20(21(12-18)30(32)33)28-11-9-22(31)29-14-16-3-6-19(7-4-16)34-15-17-2-1-10-27-13-17/h1-8,10,12-13,28H,9,11,14-15H2,(H,29,31)
InChIKeyLPUGFEOEMRZKHT-UHFFFAOYSA-N
MW474.44 g/mol
LogP4.71
Rot. Bonds10

About 3-[2-nitro-4-(trifluoromethyl)anilino]-N-[[4-(pyridin-3-ylmethoxy)phenyl]methyl]propanamide

3-[2-nitro-4-(trifluoromethyl)anilino]-N-[[4-(pyridin-3-ylmethoxy)phenyl]methyl]propanamide (PubChem CID 46476014) has the molecular formula C23H21F3N4O4 and a molecular weight of 474.44 g/mol. Its IUPAC name is 3-[2-nitro-4-(trifluoromethyl)anilino]-N-[[4-(pyridin-3-ylmethoxy)phenyl]methyl]propanamide.

Molecular Properties

Compound Name3-[2-nitro-4-(trifluoromethyl)anilino]-N-[[4-(pyridin-3-ylmethoxy)phenyl]methyl]propanamide
PubChem CID46476014
Molecular FormulaC23H21F3N4O4
Molecular Weight474.44 g/mol
Exact Mass474.15
IUPAC Name3-[2-nitro-4-(trifluoromethyl)anilino]-N-[[4-(pyridin-3-ylmethoxy)phenyl]methyl]propanamide
SMILESO=C(CCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])NCc1ccc(OCc2cccnc2)cc1
InChIInChI=1S/C23H21F3N4O4/c24-23(25,26)18-5-8-20(21(12-18)30(32)33)28-11-9-22(31)29-14-16-3-6-19(7-4-16)34-15-17-2-1-10-27-13-17/h1-8,10,12-13,28H,9,11,14-15H2,(H,29,31)
InChIKeyLPUGFEOEMRZKHT-UHFFFAOYSA-N
XLogP4.71
TPSA106.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.44
LogP ≤ 54.71
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 3-[2-nitro-4-(trifluoromethyl)anilino]-N-[[4-(pyridin-3-ylmethoxy)phenyl]methyl]propanamide?
The IUPAC name of 3-[2-nitro-4-(trifluoromethyl)anilino]-N-[[4-(pyridin-3-ylmethoxy)phenyl]methyl]propanamide (CID 46476014) is 3-[2-nitro-4-(trifluoromethyl)anilino]-N-[[4-(pyridin-3-ylmethoxy)phenyl]methyl]propanamide.
What is the SMILES notation for 3-[2-nitro-4-(trifluoromethyl)anilino]-N-[[4-(pyridin-3-ylmethoxy)phenyl]methyl]propanamide?
The canonical SMILES for 3-[2-nitro-4-(trifluoromethyl)anilino]-N-[[4-(pyridin-3-ylmethoxy)phenyl]methyl]propanamide is O=C(CCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])NCc1ccc(OCc2cccnc2)cc1.
What is the InChIKey of 3-[2-nitro-4-(trifluoromethyl)anilino]-N-[[4-(pyridin-3-ylmethoxy)phenyl]methyl]propanamide?
The InChIKey is LPUGFEOEMRZKHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N4O4/c24-23(25,26)18-5-8-20(21(12-18)30(32)33)28-11-9-22(31)29-14-16-3-6-19(7-4-16)34-15-17-2-1-10-27-13-17/h1-8,10,12-13,28H,9,11,14-15H2,(H,29,31).
What are the key properties of 3-[2-nitro-4-(trifluoromethyl)anilino]-N-[[4-(pyridin-3-ylmethoxy)phenyl]methyl]propanamide?
3-[2-nitro-4-(trifluoromethyl)anilino]-N-[[4-(pyridin-3-ylmethoxy)phenyl]methyl]propanamide has a molecular weight of 474.44 g/mol, XLogP of 4.71, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-nitro-4-(trifluoromethyl)anilino]-N-[[4-(pyridin-3-ylmethoxy)phenyl]methyl]propanamide is sourced from PubChem (CID 46476014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).