N-(4-bromo-3-methylphenyl)-2-(2,2,2-trifluoroethylsulfanyl)pyridine-3-carboxamide

C15H12BrF3N2OS — CID 18284821

IUPACN-(4-bromo-3-methylphenyl)-2-(2,2,2-trifluoroethylsulfanyl)pyridine-3-carboxamide
SMILESCc1cc(NC(=O)c2cccnc2SCC(F)(F)F)ccc1Br
InChIInChI=1S/C15H12BrF3N2OS/c1-9-7-10(4-5-12(9)16)21-13(22)11-3-2-6-20-14(11)23-8-15(17,18)19/h2-7H,8H2,1H3,(H,21,22)
InChIKeySMDHNFRMBAEERA-UHFFFAOYSA-N
MW405.24 g/mol
LogP5.06
Rot. Bonds4

About N-(4-bromo-3-methylphenyl)-2-(2,2,2-trifluoroethylsulfanyl)pyridine-3-carboxamide

N-(4-bromo-3-methylphenyl)-2-(2,2,2-trifluoroethylsulfanyl)pyridine-3-carboxamide (PubChem CID 18284821) has the molecular formula C15H12BrF3N2OS and a molecular weight of 405.24 g/mol. Its IUPAC name is N-(4-bromo-3-methylphenyl)-2-(2,2,2-trifluoroethylsulfanyl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(4-bromo-3-methylphenyl)-2-(2,2,2-trifluoroethylsulfanyl)pyridine-3-carboxamide
PubChem CID18284821
Molecular FormulaC15H12BrF3N2OS
Molecular Weight405.24 g/mol
Exact Mass403.98
IUPAC NameN-(4-bromo-3-methylphenyl)-2-(2,2,2-trifluoroethylsulfanyl)pyridine-3-carboxamide
SMILESCc1cc(NC(=O)c2cccnc2SCC(F)(F)F)ccc1Br
InChIInChI=1S/C15H12BrF3N2OS/c1-9-7-10(4-5-12(9)16)21-13(22)11-3-2-6-20-14(11)23-8-15(17,18)19/h2-7H,8H2,1H3,(H,21,22)
InChIKeySMDHNFRMBAEERA-UHFFFAOYSA-N
XLogP5.06
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.24
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-ethylphenyl)-2-(2,2,2-trifluoroethylsulfanyl)pyridine-3-carboxamide
CID 18288969
N-(4-bromo-3-methylphenyl)-2-fluoropyridine-3-carboxamide
CID 107358538
N-(4-bromo-3-methylphenyl)-2-hydrazinylpyridine-3-carboxamide
CID 62236877
N-(4-bromo-3-methylphenyl)-3-methylpyridine-2-carboxamide
CID 62338956
2-bromo-N-(4-bromo-3-methylphenyl)benzamide
CID 2505928
2-bromo-N-(3-bromo-4-methylphenyl)pyridine-3-carboxamide
CID 113255532
N-(4-acetamido-3-methylphenyl)-2-methylsulfanylpyridine-3-carboxamide
CID 46550282
N-(4-bromo-3-methylphenyl)-2-methylsulfanylbenzamide
CID 1243705
2-[(2-bromo-4-pyridinyl)methylsulfanyl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
CID 10458018
2-bromo-N-[4-bromo-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 103751889
2-amino-N-(4-bromo-3-methylphenyl)-3-fluoropyridine-4-carboxamide
CID 105384093
N-(4-bromo-3-methylphenyl)quinoline-4-carboxamide
CID 78911729

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-methylphenyl)-2-(2,2,2-trifluoroethylsulfanyl)pyridine-3-carboxamide?
The IUPAC name of N-(4-bromo-3-methylphenyl)-2-(2,2,2-trifluoroethylsulfanyl)pyridine-3-carboxamide (CID 18284821) is N-(4-bromo-3-methylphenyl)-2-(2,2,2-trifluoroethylsulfanyl)pyridine-3-carboxamide.
What is the SMILES notation for N-(4-bromo-3-methylphenyl)-2-(2,2,2-trifluoroethylsulfanyl)pyridine-3-carboxamide?
The canonical SMILES for N-(4-bromo-3-methylphenyl)-2-(2,2,2-trifluoroethylsulfanyl)pyridine-3-carboxamide is Cc1cc(NC(=O)c2cccnc2SCC(F)(F)F)ccc1Br.
What is the InChIKey of N-(4-bromo-3-methylphenyl)-2-(2,2,2-trifluoroethylsulfanyl)pyridine-3-carboxamide?
The InChIKey is SMDHNFRMBAEERA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrF3N2OS/c1-9-7-10(4-5-12(9)16)21-13(22)11-3-2-6-20-14(11)23-8-15(17,18)19/h2-7H,8H2,1H3,(H,21,22).
What are the key properties of N-(4-bromo-3-methylphenyl)-2-(2,2,2-trifluoroethylsulfanyl)pyridine-3-carboxamide?
N-(4-bromo-3-methylphenyl)-2-(2,2,2-trifluoroethylsulfanyl)pyridine-3-carboxamide has a molecular weight of 405.24 g/mol, XLogP of 5.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3-methylphenyl)-2-(2,2,2-trifluoroethylsulfanyl)pyridine-3-carboxamide is sourced from PubChem (CID 18284821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).