4-nitro-3-[1-[3-[2-(trifluoromethyl)phenyl]propanoylamino]ethyl]benzoic acid

C19H17F3N2O5 — CID 18681174

IUPAC4-nitro-3-[1-[3-[2-(trifluoromethyl)phenyl]propanoylamino]ethyl]benzoic acid
SMILESCC(NC(=O)CCc1ccccc1C(F)(F)F)c1cc(C(=O)O)ccc1[N+](=O)[O-]
InChIInChI=1S/C19H17F3N2O5/c1-11(14-10-13(18(26)27)6-8-16(14)24(28)29)23-17(25)9-7-12-4-2-3-5-15(12)19(20,21)22/h2-6,8,10-11H,7,9H2,1H3,(H,23,25)(H,26,27)
InChIKeyQLZROASHKHWFEK-UHFFFAOYSA-N
MW410.35 g/mol
LogP4.12
Rot. Bonds7

About 4-nitro-3-[1-[3-[2-(trifluoromethyl)phenyl]propanoylamino]ethyl]benzoic acid

4-nitro-3-[1-[3-[2-(trifluoromethyl)phenyl]propanoylamino]ethyl]benzoic acid (PubChem CID 18681174) has the molecular formula C19H17F3N2O5 and a molecular weight of 410.35 g/mol. Its IUPAC name is 4-nitro-3-[1-[3-[2-(trifluoromethyl)phenyl]propanoylamino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-nitro-3-[1-[3-[2-(trifluoromethyl)phenyl]propanoylamino]ethyl]benzoic acid
PubChem CID18681174
Molecular FormulaC19H17F3N2O5
Molecular Weight410.35 g/mol
Exact Mass410.11
IUPAC Name4-nitro-3-[1-[3-[2-(trifluoromethyl)phenyl]propanoylamino]ethyl]benzoic acid
SMILESCC(NC(=O)CCc1ccccc1C(F)(F)F)c1cc(C(=O)O)ccc1[N+](=O)[O-]
InChIInChI=1S/C19H17F3N2O5/c1-11(14-10-13(18(26)27)6-8-16(14)24(28)29)23-17(25)9-7-12-4-2-3-5-15(12)19(20,21)22/h2-6,8,10-11H,7,9H2,1H3,(H,23,25)(H,26,27)
InChIKeyQLZROASHKHWFEK-UHFFFAOYSA-N
XLogP4.12
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.35
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-nitro-3-[1-[3-[2-(trifluoromethyl)phenyl]propanoylamino]ethyl]benzoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-nitro-3-[1-[3-[2-(trifluoromethyl)phenyl]propanoylamino]ethyl]benzoic acid?
The IUPAC name of 4-nitro-3-[1-[3-[2-(trifluoromethyl)phenyl]propanoylamino]ethyl]benzoic acid (CID 18681174) is 4-nitro-3-[1-[3-[2-(trifluoromethyl)phenyl]propanoylamino]ethyl]benzoic acid.
What is the SMILES notation for 4-nitro-3-[1-[3-[2-(trifluoromethyl)phenyl]propanoylamino]ethyl]benzoic acid?
The canonical SMILES for 4-nitro-3-[1-[3-[2-(trifluoromethyl)phenyl]propanoylamino]ethyl]benzoic acid is CC(NC(=O)CCc1ccccc1C(F)(F)F)c1cc(C(=O)O)ccc1[N+](=O)[O-].
What is the InChIKey of 4-nitro-3-[1-[3-[2-(trifluoromethyl)phenyl]propanoylamino]ethyl]benzoic acid?
The InChIKey is QLZROASHKHWFEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N2O5/c1-11(14-10-13(18(26)27)6-8-16(14)24(28)29)23-17(25)9-7-12-4-2-3-5-15(12)19(20,21)22/h2-6,8,10-11H,7,9H2,1H3,(H,23,25)(H,26,27).
What are the key properties of 4-nitro-3-[1-[3-[2-(trifluoromethyl)phenyl]propanoylamino]ethyl]benzoic acid?
4-nitro-3-[1-[3-[2-(trifluoromethyl)phenyl]propanoylamino]ethyl]benzoic acid has a molecular weight of 410.35 g/mol, XLogP of 4.12, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-3-[1-[3-[2-(trifluoromethyl)phenyl]propanoylamino]ethyl]benzoic acid is sourced from PubChem (CID 18681174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).