N-[(4-bromo-3-nitrophenyl)methyl]-N-(4-fluoro-2-methylsulfonylphenyl)-6-(trifluoromethyl)pyridine-3-carboxamide

C21H14BrF4N3O5S — CID 172605598

IUPACN-[(4-bromo-3-nitrophenyl)methyl]-N-(4-fluoro-2-methylsulfonylphenyl)-6-(trifluoromethyl)pyridine-3-carboxamide
SMILESCS(=O)(=O)c1cc(F)ccc1N(Cc1ccc(Br)c([N+](=O)[O-])c1)C(=O)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C21H14BrF4N3O5S/c1-35(33,34)18-9-14(23)4-6-16(18)28(11-12-2-5-15(22)17(8-12)29(31)32)20(30)13-3-7-19(27-10-13)21(24,25)26/h2-10H,11H2,1H3
InChIKeyBXXPOLYTUPNLBO-UHFFFAOYSA-N
MW576.32 g/mol
LogP5.16
Rot. Bonds6

About N-[(4-bromo-3-nitrophenyl)methyl]-N-(4-fluoro-2-methylsulfonylphenyl)-6-(trifluoromethyl)pyridine-3-carboxamide

N-[(4-bromo-3-nitrophenyl)methyl]-N-(4-fluoro-2-methylsulfonylphenyl)-6-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 172605598) has the molecular formula C21H14BrF4N3O5S and a molecular weight of 576.32 g/mol. Its IUPAC name is N-[(4-bromo-3-nitrophenyl)methyl]-N-(4-fluoro-2-methylsulfonylphenyl)-6-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(4-bromo-3-nitrophenyl)methyl]-N-(4-fluoro-2-methylsulfonylphenyl)-6-(trifluoromethyl)pyridine-3-carboxamide
PubChem CID172605598
Molecular FormulaC21H14BrF4N3O5S
Molecular Weight576.32 g/mol
Exact Mass574.98
IUPAC NameN-[(4-bromo-3-nitrophenyl)methyl]-N-(4-fluoro-2-methylsulfonylphenyl)-6-(trifluoromethyl)pyridine-3-carboxamide
SMILESCS(=O)(=O)c1cc(F)ccc1N(Cc1ccc(Br)c([N+](=O)[O-])c1)C(=O)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C21H14BrF4N3O5S/c1-35(33,34)18-9-14(23)4-6-16(18)28(11-12-2-5-15(22)17(8-12)29(31)32)20(30)13-3-7-19(27-10-13)21(24,25)26/h2-10H,11H2,1H3
InChIKeyBXXPOLYTUPNLBO-UHFFFAOYSA-N
XLogP5.16
TPSA110.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.32
LogP ≤ 55.16
H-Bond Donors ≤ 50
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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Related Compounds

N-[(3-amino-4-bromophenyl)methyl]-N-(4-fluoro-2-methylsulfonylphenyl)-6-(trifluoromethyl)pyridine-3-carboxamide
CID 172605405
N-[(4-bromo-3-nitrophenyl)methyl]-2,2,2-trifluoro-N-methylethanamine
CID 115557627
N-(4-bromo-2-methylsulfonylphenyl)-6-(trifluoromethyl)pyridine-3-carboxamide
CID 178180304
N-[(4-amino-1,3-dihydrofuro[3,4-c]quinolin-7-yl)methyl]-6-(1-cyanocyclopropyl)-N-(4-fluoro-2-methylsulfonylphenyl)pyridine-3-carboxamide
CID 172605483
ethyl N-(2-amino-6-bromo-3-nitro-4-pyridinyl)-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]carbamate
CID 86614486
4-bromo-N-[(4-fluorophenyl)methyl]-3-nitrobenzamide
CID 4885299
N-[(2-aminoquinolin-7-yl)methyl]-N-(2-methylsulfonylphenyl)-5-(trifluoromethyl)pyridine-3-carboxamide
CID 171501151
N-[(4-bromo-3-nitrophenyl)methyl]-2,2-difluoro-N-methylethanamine
CID 115882440
N-methyl-N-[2-[methyl-[6-(trifluoromethyl)pyridine-3-carbonyl]amino]ethyl]-6-(trifluoromethyl)pyridine-3-carboxamide
CID 112843302
4-[(5-fluoro-2-methylphenyl)methyl-methylsulfonylamino]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]benzamide
CID 140515245
1-(4-bromo-3-nitrophenyl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)methanamine
CID 113335287
2-bromo-5-fluoro-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]benzamide
CID 27336507

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-3-nitrophenyl)methyl]-N-(4-fluoro-2-methylsulfonylphenyl)-6-(trifluoromethyl)pyridine-3-carboxamide?
The IUPAC name of N-[(4-bromo-3-nitrophenyl)methyl]-N-(4-fluoro-2-methylsulfonylphenyl)-6-(trifluoromethyl)pyridine-3-carboxamide (CID 172605598) is N-[(4-bromo-3-nitrophenyl)methyl]-N-(4-fluoro-2-methylsulfonylphenyl)-6-(trifluoromethyl)pyridine-3-carboxamide.
What is the SMILES notation for N-[(4-bromo-3-nitrophenyl)methyl]-N-(4-fluoro-2-methylsulfonylphenyl)-6-(trifluoromethyl)pyridine-3-carboxamide?
The canonical SMILES for N-[(4-bromo-3-nitrophenyl)methyl]-N-(4-fluoro-2-methylsulfonylphenyl)-6-(trifluoromethyl)pyridine-3-carboxamide is CS(=O)(=O)c1cc(F)ccc1N(Cc1ccc(Br)c([N+](=O)[O-])c1)C(=O)c1ccc(C(F)(F)F)nc1.
What is the InChIKey of N-[(4-bromo-3-nitrophenyl)methyl]-N-(4-fluoro-2-methylsulfonylphenyl)-6-(trifluoromethyl)pyridine-3-carboxamide?
The InChIKey is BXXPOLYTUPNLBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14BrF4N3O5S/c1-35(33,34)18-9-14(23)4-6-16(18)28(11-12-2-5-15(22)17(8-12)29(31)32)20(30)13-3-7-19(27-10-13)21(24,25)26/h2-10H,11H2,1H3.
What are the key properties of N-[(4-bromo-3-nitrophenyl)methyl]-N-(4-fluoro-2-methylsulfonylphenyl)-6-(trifluoromethyl)pyridine-3-carboxamide?
N-[(4-bromo-3-nitrophenyl)methyl]-N-(4-fluoro-2-methylsulfonylphenyl)-6-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 576.32 g/mol, XLogP of 5.16, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-3-nitrophenyl)methyl]-N-(4-fluoro-2-methylsulfonylphenyl)-6-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 172605598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).