(2S)-2-(4-bromo-2-fluorophenyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide

C13H8BrF4N3OS — CID 99810842

IUPAC(2S)-2-(4-bromo-2-fluorophenyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
SMILESNC(=O)[C@@H](Sc1nccc(C(F)(F)F)n1)c1ccc(Br)cc1F
InChIInChI=1S/C13H8BrF4N3OS/c14-6-1-2-7(8(15)5-6)10(11(19)22)23-12-20-4-3-9(21-12)13(16,17)18/h1-5,10H,(H2,19,22)/t10-/m0/s1
InChIKeyLVJYMZRUAPRHPZ-JTQLQIEISA-N
MW410.19 g/mol
LogP3.72
Rot. Bonds4

About (2S)-2-(4-bromo-2-fluorophenyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide

(2S)-2-(4-bromo-2-fluorophenyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide (PubChem CID 99810842) has the molecular formula C13H8BrF4N3OS and a molecular weight of 410.19 g/mol. Its IUPAC name is (2S)-2-(4-bromo-2-fluorophenyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide.

Molecular Properties

Compound Name(2S)-2-(4-bromo-2-fluorophenyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
PubChem CID99810842
Molecular FormulaC13H8BrF4N3OS
Molecular Weight410.19 g/mol
Exact Mass408.95
IUPAC Name(2S)-2-(4-bromo-2-fluorophenyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
SMILESNC(=O)[C@@H](Sc1nccc(C(F)(F)F)n1)c1ccc(Br)cc1F
InChIInChI=1S/C13H8BrF4N3OS/c14-6-1-2-7(8(15)5-6)10(11(19)22)23-12-20-4-3-9(21-12)13(16,17)18/h1-5,10H,(H2,19,22)/t10-/m0/s1
InChIKeyLVJYMZRUAPRHPZ-JTQLQIEISA-N
XLogP3.72
TPSA68.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.19
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-(4-bromo-2-fluorophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 95776290
2-[(5-bromo-2-fluorophenyl)methylsulfanyl]-4-(trifluoromethyl)pyrimidine
CID 60593655
2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 18158479
2-(4-bromo-2-fluorophenyl)-2-hydroxyacetamide
CID 62225649
N,N-di(propan-2-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide
CID 75799947
(2S)-2-(4-bromo-2-fluorophenyl)-2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 99810836
N-cyclohexyl-2-phenyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 86207793
N-(4-sulfamoylphenyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide
CID 46519227
2-(4-bromophenyl)-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide
CID 136706599
2-(4-bromo-2-fluorophenyl)propanoic acid
CID 67119220
N-(3-methoxyphenyl)-2-phenyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 55520817
[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-(2,5-dibromophenyl)methanol
CID 106972099

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-bromo-2-fluorophenyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
The IUPAC name of (2S)-2-(4-bromo-2-fluorophenyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide (CID 99810842) is (2S)-2-(4-bromo-2-fluorophenyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide.
What is the SMILES notation for (2S)-2-(4-bromo-2-fluorophenyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
The canonical SMILES for (2S)-2-(4-bromo-2-fluorophenyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide is NC(=O)[C@@H](Sc1nccc(C(F)(F)F)n1)c1ccc(Br)cc1F.
What is the InChIKey of (2S)-2-(4-bromo-2-fluorophenyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
The InChIKey is LVJYMZRUAPRHPZ-JTQLQIEISA-N. The full InChI is InChI=1S/C13H8BrF4N3OS/c14-6-1-2-7(8(15)5-6)10(11(19)22)23-12-20-4-3-9(21-12)13(16,17)18/h1-5,10H,(H2,19,22)/t10-/m0/s1.
What are the key properties of (2S)-2-(4-bromo-2-fluorophenyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
(2S)-2-(4-bromo-2-fluorophenyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide has a molecular weight of 410.19 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-bromo-2-fluorophenyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide is sourced from PubChem (CID 99810842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).