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

C21H16BrF4N3O3S — CID 172605405

IUPACN-[(3-amino-4-bromophenyl)methyl]-N-(4-fluoro-2-methylsulfonylphenyl)-6-(trifluoromethyl)pyridine-3-carboxamide
SMILESCS(=O)(=O)c1cc(F)ccc1N(Cc1ccc(Br)c(N)c1)C(=O)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C21H16BrF4N3O3S/c1-33(31,32)18-9-14(23)4-6-17(18)29(11-12-2-5-15(22)16(27)8-12)20(30)13-3-7-19(28-10-13)21(24,25)26/h2-10H,11,27H2,1H3
InChIKeyKDOXDXMPZHHPNS-UHFFFAOYSA-N
MW546.34 g/mol
LogP4.83
Rot. Bonds5

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

N-[(3-amino-4-bromophenyl)methyl]-N-(4-fluoro-2-methylsulfonylphenyl)-6-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 172605405) has the molecular formula C21H16BrF4N3O3S and a molecular weight of 546.34 g/mol. Its IUPAC name is N-[(3-amino-4-bromophenyl)methyl]-N-(4-fluoro-2-methylsulfonylphenyl)-6-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(3-amino-4-bromophenyl)methyl]-N-(4-fluoro-2-methylsulfonylphenyl)-6-(trifluoromethyl)pyridine-3-carboxamide
PubChem CID172605405
Molecular FormulaC21H16BrF4N3O3S
Molecular Weight546.34 g/mol
Exact Mass545.00
IUPAC NameN-[(3-amino-4-bromophenyl)methyl]-N-(4-fluoro-2-methylsulfonylphenyl)-6-(trifluoromethyl)pyridine-3-carboxamide
SMILESCS(=O)(=O)c1cc(F)ccc1N(Cc1ccc(Br)c(N)c1)C(=O)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C21H16BrF4N3O3S/c1-33(31,32)18-9-14(23)4-6-17(18)29(11-12-2-5-15(22)16(27)8-12)20(30)13-3-7-19(28-10-13)21(24,25)26/h2-10H,11,27H2,1H3
InChIKeyKDOXDXMPZHHPNS-UHFFFAOYSA-N
XLogP4.83
TPSA93.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.34
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3-amino-4-bromophenyl)methyl]-N-(4-fluoro-2-methylsulfonylphenyl)-6-(trifluoromethyl)pyridine-3-carboxamide?
The IUPAC name of N-[(3-amino-4-bromophenyl)methyl]-N-(4-fluoro-2-methylsulfonylphenyl)-6-(trifluoromethyl)pyridine-3-carboxamide (CID 172605405) is N-[(3-amino-4-bromophenyl)methyl]-N-(4-fluoro-2-methylsulfonylphenyl)-6-(trifluoromethyl)pyridine-3-carboxamide.
What is the SMILES notation for N-[(3-amino-4-bromophenyl)methyl]-N-(4-fluoro-2-methylsulfonylphenyl)-6-(trifluoromethyl)pyridine-3-carboxamide?
The canonical SMILES for N-[(3-amino-4-bromophenyl)methyl]-N-(4-fluoro-2-methylsulfonylphenyl)-6-(trifluoromethyl)pyridine-3-carboxamide is CS(=O)(=O)c1cc(F)ccc1N(Cc1ccc(Br)c(N)c1)C(=O)c1ccc(C(F)(F)F)nc1.
What is the InChIKey of N-[(3-amino-4-bromophenyl)methyl]-N-(4-fluoro-2-methylsulfonylphenyl)-6-(trifluoromethyl)pyridine-3-carboxamide?
The InChIKey is KDOXDXMPZHHPNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrF4N3O3S/c1-33(31,32)18-9-14(23)4-6-17(18)29(11-12-2-5-15(22)16(27)8-12)20(30)13-3-7-19(28-10-13)21(24,25)26/h2-10H,11,27H2,1H3.
What are the key properties of N-[(3-amino-4-bromophenyl)methyl]-N-(4-fluoro-2-methylsulfonylphenyl)-6-(trifluoromethyl)pyridine-3-carboxamide?
N-[(3-amino-4-bromophenyl)methyl]-N-(4-fluoro-2-methylsulfonylphenyl)-6-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 546.34 g/mol, XLogP of 4.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-amino-4-bromophenyl)methyl]-N-(4-fluoro-2-methylsulfonylphenyl)-6-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 172605405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).