N-[(3-fluoro-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]-4-hydroxy-3-nitrobenzamide

C20H13F4N3O4 — CID 71144296

IUPACN-[(3-fluoro-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]-4-hydroxy-3-nitrobenzamide
SMILESO=C(NC(c1ccc(C(F)(F)F)cc1)c1ncccc1F)c1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C20H13F4N3O4/c21-14-2-1-9-25-18(14)17(11-3-6-13(7-4-11)20(22,23)24)26-19(29)12-5-8-16(28)15(10-12)27(30)31/h1-10,17,28H,(H,26,29)
InChIKeyCFLZKISTKNRHMP-UHFFFAOYSA-N
MW435.33 g/mol
LogP4.37
Rot. Bonds5

About N-[(3-fluoro-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]-4-hydroxy-3-nitrobenzamide

N-[(3-fluoro-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]-4-hydroxy-3-nitrobenzamide (PubChem CID 71144296) has the molecular formula C20H13F4N3O4 and a molecular weight of 435.33 g/mol. Its IUPAC name is N-[(3-fluoro-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]-4-hydroxy-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(3-fluoro-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]-4-hydroxy-3-nitrobenzamide
PubChem CID71144296
Molecular FormulaC20H13F4N3O4
Molecular Weight435.33 g/mol
Exact Mass435.08
IUPAC NameN-[(3-fluoro-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]-4-hydroxy-3-nitrobenzamide
SMILESO=C(NC(c1ccc(C(F)(F)F)cc1)c1ncccc1F)c1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C20H13F4N3O4/c21-14-2-1-9-25-18(14)17(11-3-6-13(7-4-11)20(22,23)24)26-19(29)12-5-8-16(28)15(10-12)27(30)31/h1-10,17,28H,(H,26,29)
InChIKeyCFLZKISTKNRHMP-UHFFFAOYSA-N
XLogP4.37
TPSA105.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.33
LogP ≤ 54.37
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 N-[(3-fluoro-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]-4-hydroxy-3-nitrobenzamide 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 N-[(3-fluoro-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]-4-hydroxy-3-nitrobenzamide?
The IUPAC name of N-[(3-fluoro-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]-4-hydroxy-3-nitrobenzamide (CID 71144296) is N-[(3-fluoro-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]-4-hydroxy-3-nitrobenzamide.
What is the SMILES notation for N-[(3-fluoro-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]-4-hydroxy-3-nitrobenzamide?
The canonical SMILES for N-[(3-fluoro-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]-4-hydroxy-3-nitrobenzamide is O=C(NC(c1ccc(C(F)(F)F)cc1)c1ncccc1F)c1ccc(O)c([N+](=O)[O-])c1.
What is the InChIKey of N-[(3-fluoro-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]-4-hydroxy-3-nitrobenzamide?
The InChIKey is CFLZKISTKNRHMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F4N3O4/c21-14-2-1-9-25-18(14)17(11-3-6-13(7-4-11)20(22,23)24)26-19(29)12-5-8-16(28)15(10-12)27(30)31/h1-10,17,28H,(H,26,29).
What are the key properties of N-[(3-fluoro-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]-4-hydroxy-3-nitrobenzamide?
N-[(3-fluoro-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]-4-hydroxy-3-nitrobenzamide has a molecular weight of 435.33 g/mol, XLogP of 4.37, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluoro-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]-4-hydroxy-3-nitrobenzamide is sourced from PubChem (CID 71144296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).