3-[3-nitro-4-[(2,2,2-trifluoroacetyl)amino]phenyl]-N-quinolin-3-ylpropanamide

C20H15F3N4O4 — CID 19038210

IUPAC3-[3-nitro-4-[(2,2,2-trifluoroacetyl)amino]phenyl]-N-quinolin-3-ylpropanamide
SMILESO=C(CCc1ccc(NC(=O)C(F)(F)F)c([N+](=O)[O-])c1)Nc1cnc2ccccc2c1
InChIInChI=1S/C20H15F3N4O4/c21-20(22,23)19(29)26-16-7-5-12(9-17(16)27(30)31)6-8-18(28)25-14-10-13-3-1-2-4-15(13)24-11-14/h1-5,7,9-11H,6,8H2,(H,25,28)(H,26,29)
InChIKeyHMPPYYDIZUFFDI-UHFFFAOYSA-N
MW432.36 g/mol
LogP4.22
Rot. Bonds6

About 3-[3-nitro-4-[(2,2,2-trifluoroacetyl)amino]phenyl]-N-quinolin-3-ylpropanamide

3-[3-nitro-4-[(2,2,2-trifluoroacetyl)amino]phenyl]-N-quinolin-3-ylpropanamide (PubChem CID 19038210) has the molecular formula C20H15F3N4O4 and a molecular weight of 432.36 g/mol. Its IUPAC name is 3-[3-nitro-4-[(2,2,2-trifluoroacetyl)amino]phenyl]-N-quinolin-3-ylpropanamide.

Molecular Properties

Compound Name3-[3-nitro-4-[(2,2,2-trifluoroacetyl)amino]phenyl]-N-quinolin-3-ylpropanamide
PubChem CID19038210
Molecular FormulaC20H15F3N4O4
Molecular Weight432.36 g/mol
Exact Mass432.10
IUPAC Name3-[3-nitro-4-[(2,2,2-trifluoroacetyl)amino]phenyl]-N-quinolin-3-ylpropanamide
SMILESO=C(CCc1ccc(NC(=O)C(F)(F)F)c([N+](=O)[O-])c1)Nc1cnc2ccccc2c1
InChIInChI=1S/C20H15F3N4O4/c21-20(22,23)19(29)26-16-7-5-12(9-17(16)27(30)31)6-8-18(28)25-14-10-13-3-1-2-4-15(13)24-11-14/h1-5,7,9-11H,6,8H2,(H,25,28)(H,26,29)
InChIKeyHMPPYYDIZUFFDI-UHFFFAOYSA-N
XLogP4.22
TPSA114.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.36
LogP ≤ 54.22
H-Bond Donors ≤ 52
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'}

Analyze 3-[3-nitro-4-[(2,2,2-trifluoroacetyl)amino]phenyl]-N-quinolin-3-ylpropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,2-dimethylpropane;3-phenyl-N-quinolin-3-ylpropanamide
CID 91168668
3-(4-pentylphenyl)-N-quinolin-3-ylpropanamide
CID 11725197
N-quinolin-3-yl-3-thiophen-3-ylpropanamide
CID 29330989
4-oxo-4-(quinolin-3-ylamino)butanoic acid
CID 861757
3-phenyl-N-(quinolin-3-ylcarbamoyl)propanamide
CID 69378485
2-amino-3-(4-nitrophenyl)-N-quinolin-3-ylpropanamide
CID 129109134
2-[3-oxo-3-(quinolin-3-ylamino)propyl]-5-(trifluoromethyl)benzamide
CID 173151982
3-[4-[methyl(pentyl)amino]phenyl]-N-quinolin-3-ylpropanamide
CID 66815460
3-nitro-4-[2-oxo-2-(quinolin-3-ylamino)ethyl]sulfanylbenzamide
CID 32838680
3-(4-fluorophenyl)-N-[2-[(2,2,2-trifluoroacetyl)amino]phenyl]propanamide
CID 108933554
2-(4-acetamidophenyl)-N-quinolin-3-ylacetamide
CID 18146526
3-phenyl-N'-quinolin-3-ylpropanehydrazide
CID 71618065

Frequently Asked Questions

What is the IUPAC name of 3-[3-nitro-4-[(2,2,2-trifluoroacetyl)amino]phenyl]-N-quinolin-3-ylpropanamide?
The IUPAC name of 3-[3-nitro-4-[(2,2,2-trifluoroacetyl)amino]phenyl]-N-quinolin-3-ylpropanamide (CID 19038210) is 3-[3-nitro-4-[(2,2,2-trifluoroacetyl)amino]phenyl]-N-quinolin-3-ylpropanamide.
What is the SMILES notation for 3-[3-nitro-4-[(2,2,2-trifluoroacetyl)amino]phenyl]-N-quinolin-3-ylpropanamide?
The canonical SMILES for 3-[3-nitro-4-[(2,2,2-trifluoroacetyl)amino]phenyl]-N-quinolin-3-ylpropanamide is O=C(CCc1ccc(NC(=O)C(F)(F)F)c([N+](=O)[O-])c1)Nc1cnc2ccccc2c1.
What is the InChIKey of 3-[3-nitro-4-[(2,2,2-trifluoroacetyl)amino]phenyl]-N-quinolin-3-ylpropanamide?
The InChIKey is HMPPYYDIZUFFDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N4O4/c21-20(22,23)19(29)26-16-7-5-12(9-17(16)27(30)31)6-8-18(28)25-14-10-13-3-1-2-4-15(13)24-11-14/h1-5,7,9-11H,6,8H2,(H,25,28)(H,26,29).
What are the key properties of 3-[3-nitro-4-[(2,2,2-trifluoroacetyl)amino]phenyl]-N-quinolin-3-ylpropanamide?
3-[3-nitro-4-[(2,2,2-trifluoroacetyl)amino]phenyl]-N-quinolin-3-ylpropanamide has a molecular weight of 432.36 g/mol, XLogP of 4.22, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-nitro-4-[(2,2,2-trifluoroacetyl)amino]phenyl]-N-quinolin-3-ylpropanamide is sourced from PubChem (CID 19038210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).