N-[1-(4-bromophenyl)ethyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide

C16H14BrF3N2OS — CID 55364493

IUPACN-[1-(4-bromophenyl)ethyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
SMILESCC(NC(=O)CSc1ccc(C(F)(F)F)cn1)c1ccc(Br)cc1
InChIInChI=1S/C16H14BrF3N2OS/c1-10(11-2-5-13(17)6-3-11)22-14(23)9-24-15-7-4-12(8-21-15)16(18,19)20/h2-8,10H,9H2,1H3,(H,22,23)
InChIKeyZLGKURUXOMTGGV-UHFFFAOYSA-N
MW419.27 g/mol
LogP4.83
Rot. Bonds5

About N-[1-(4-bromophenyl)ethyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide

N-[1-(4-bromophenyl)ethyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide (PubChem CID 55364493) has the molecular formula C16H14BrF3N2OS and a molecular weight of 419.27 g/mol. Its IUPAC name is N-[1-(4-bromophenyl)ethyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[1-(4-bromophenyl)ethyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
PubChem CID55364493
Molecular FormulaC16H14BrF3N2OS
Molecular Weight419.27 g/mol
Exact Mass418.00
IUPAC NameN-[1-(4-bromophenyl)ethyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
SMILESCC(NC(=O)CSc1ccc(C(F)(F)F)cn1)c1ccc(Br)cc1
InChIInChI=1S/C16H14BrF3N2OS/c1-10(11-2-5-13(17)6-3-11)22-14(23)9-24-15-7-4-12(8-21-15)16(18,19)20/h2-8,10H,9H2,1H3,(H,22,23)
InChIKeyZLGKURUXOMTGGV-UHFFFAOYSA-N
XLogP4.83
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.27
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-[4-(diethylsulfamoyl)phenyl]ethyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
CID 55364648
N-(3-hydroxy-4-methylpentyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
CID 111460902
N-(2-methylbutan-2-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
CID 47111305
N-(1-hydroxy-4-methoxybutan-2-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
CID 119037667
2-[ethyl-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]-N-propan-2-ylacetamide
CID 41481145
N-[2-[(1S)-1-cyclopropylethyl]pyrazol-3-yl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
CID 98271516
3-[[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]propanoic acid
CID 119140122
N-(4-fluorophenyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
CID 2824729
N-(4-ethylphenyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
CID 31888958
2-[(5-methyl-2-pyridinyl)sulfanyl]-N-(1-phenylethyl)acetamide
CID 134007796
3-bromo-N-[1-[4-(trifluoromethyl)phenyl]ethyl]propanamide
CID 113385199
N-methyl-N-(2-methylpropyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
CID 134005894

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-bromophenyl)ethyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide?
The IUPAC name of N-[1-(4-bromophenyl)ethyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide (CID 55364493) is N-[1-(4-bromophenyl)ethyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide.
What is the SMILES notation for N-[1-(4-bromophenyl)ethyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide?
The canonical SMILES for N-[1-(4-bromophenyl)ethyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide is CC(NC(=O)CSc1ccc(C(F)(F)F)cn1)c1ccc(Br)cc1.
What is the InChIKey of N-[1-(4-bromophenyl)ethyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide?
The InChIKey is ZLGKURUXOMTGGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrF3N2OS/c1-10(11-2-5-13(17)6-3-11)22-14(23)9-24-15-7-4-12(8-21-15)16(18,19)20/h2-8,10H,9H2,1H3,(H,22,23).
What are the key properties of N-[1-(4-bromophenyl)ethyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide?
N-[1-(4-bromophenyl)ethyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide has a molecular weight of 419.27 g/mol, XLogP of 4.83, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-bromophenyl)ethyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide is sourced from PubChem (CID 55364493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).