2-nitro-4-[3-(trifluoromethyl)-2-pyridinyl]-N-[4-(trifluoromethylsulfonyl)phenyl]benzamide

C20H11F6N3O5S — CID 58639482

IUPAC2-nitro-4-[3-(trifluoromethyl)-2-pyridinyl]-N-[4-(trifluoromethylsulfonyl)phenyl]benzamide
SMILESO=C(Nc1ccc(S(=O)(=O)C(F)(F)F)cc1)c1ccc(-c2ncccc2C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C20H11F6N3O5S/c21-19(22,23)15-2-1-9-27-17(15)11-3-8-14(16(10-11)29(31)32)18(30)28-12-4-6-13(7-5-12)35(33,34)20(24,25)26/h1-10H,(H,28,30)
InChIKeyPMXVWZQIQUVVPM-UHFFFAOYSA-N
MW519.38 g/mol
LogP5.22
Rot. Bonds5

About 2-nitro-4-[3-(trifluoromethyl)-2-pyridinyl]-N-[4-(trifluoromethylsulfonyl)phenyl]benzamide

2-nitro-4-[3-(trifluoromethyl)-2-pyridinyl]-N-[4-(trifluoromethylsulfonyl)phenyl]benzamide (PubChem CID 58639482) has the molecular formula C20H11F6N3O5S and a molecular weight of 519.38 g/mol. Its IUPAC name is 2-nitro-4-[3-(trifluoromethyl)-2-pyridinyl]-N-[4-(trifluoromethylsulfonyl)phenyl]benzamide.

Molecular Properties

Compound Name2-nitro-4-[3-(trifluoromethyl)-2-pyridinyl]-N-[4-(trifluoromethylsulfonyl)phenyl]benzamide
PubChem CID58639482
Molecular FormulaC20H11F6N3O5S
Molecular Weight519.38 g/mol
Exact Mass519.03
IUPAC Name2-nitro-4-[3-(trifluoromethyl)-2-pyridinyl]-N-[4-(trifluoromethylsulfonyl)phenyl]benzamide
SMILESO=C(Nc1ccc(S(=O)(=O)C(F)(F)F)cc1)c1ccc(-c2ncccc2C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C20H11F6N3O5S/c21-19(22,23)15-2-1-9-27-17(15)11-3-8-14(16(10-11)29(31)32)18(30)28-12-4-6-13(7-5-12)35(33,34)20(24,25)26/h1-10H,(H,28,30)
InChIKeyPMXVWZQIQUVVPM-UHFFFAOYSA-N
XLogP5.22
TPSA119.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.38
LogP ≤ 55.22
H-Bond Donors ≤ 51
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'}

Analyze 2-nitro-4-[3-(trifluoromethyl)-2-pyridinyl]-N-[4-(trifluoromethylsulfonyl)phenyl]benzamide 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-nitro-4-[3-(trifluoromethyl)-2-pyridinyl]benzamide
CID 22030050
2-(methanesulfonamido)-N-[4-(trifluoromethyl)phenyl]-4-[3-(trifluoromethyl)-2-pyridinyl]benzamide
CID 10255515
4-(3-chloro-2-pyridinyl)-2-fluoro-N-(4-nitrophenyl)benzamide
CID 59672710
2-(pyridin-4-ylmethylsulfanyl)-N-[4-(trifluoromethylsulfonyl)phenyl]pyridine-3-carboxamide
CID 23093814
4-(3-chloro-2-pyridinyl)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-fluorobenzamide
CID 11407730
N-[3-fluoro-4-(trifluoromethyl)phenyl]-2-nitrobenzamide
CID 22245107
1-(4-hydroxy-3-nitrophenyl)-3-[4-(trifluoromethylsulfonyl)phenyl]urea
CID 54423870
2-nitro-N-(4-phenylphenyl)benzamide
CID 3096329
N-(4-chlorophenyl)-2-hydroxy-5-nitro-4-(trifluoromethyl)benzamide
CID 154198896
2-nitro-N-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]benzamide
CID 7141317
N-[3,5-bis(trifluoromethyl)phenyl]-4-chloro-2-nitrobenzamide
CID 34198576
2-bromo-N-(3-bromo-4-nitrophenyl)pyridine-3-carboxamide
CID 103931944

Frequently Asked Questions

What is the IUPAC name of 2-nitro-4-[3-(trifluoromethyl)-2-pyridinyl]-N-[4-(trifluoromethylsulfonyl)phenyl]benzamide?
The IUPAC name of 2-nitro-4-[3-(trifluoromethyl)-2-pyridinyl]-N-[4-(trifluoromethylsulfonyl)phenyl]benzamide (CID 58639482) is 2-nitro-4-[3-(trifluoromethyl)-2-pyridinyl]-N-[4-(trifluoromethylsulfonyl)phenyl]benzamide.
What is the SMILES notation for 2-nitro-4-[3-(trifluoromethyl)-2-pyridinyl]-N-[4-(trifluoromethylsulfonyl)phenyl]benzamide?
The canonical SMILES for 2-nitro-4-[3-(trifluoromethyl)-2-pyridinyl]-N-[4-(trifluoromethylsulfonyl)phenyl]benzamide is O=C(Nc1ccc(S(=O)(=O)C(F)(F)F)cc1)c1ccc(-c2ncccc2C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of 2-nitro-4-[3-(trifluoromethyl)-2-pyridinyl]-N-[4-(trifluoromethylsulfonyl)phenyl]benzamide?
The InChIKey is PMXVWZQIQUVVPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11F6N3O5S/c21-19(22,23)15-2-1-9-27-17(15)11-3-8-14(16(10-11)29(31)32)18(30)28-12-4-6-13(7-5-12)35(33,34)20(24,25)26/h1-10H,(H,28,30).
What are the key properties of 2-nitro-4-[3-(trifluoromethyl)-2-pyridinyl]-N-[4-(trifluoromethylsulfonyl)phenyl]benzamide?
2-nitro-4-[3-(trifluoromethyl)-2-pyridinyl]-N-[4-(trifluoromethylsulfonyl)phenyl]benzamide has a molecular weight of 519.38 g/mol, XLogP of 5.22, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-4-[3-(trifluoromethyl)-2-pyridinyl]-N-[4-(trifluoromethylsulfonyl)phenyl]benzamide is sourced from PubChem (CID 58639482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).