2-[[4-(4-fluorophenyl)-5-[(1S)-1-piperidin-1-ium-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide

C24H26F4N5OS+ — CID 2115269

IUPAC2-[[4-(4-fluorophenyl)-5-[(1S)-1-piperidin-1-ium-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESC[C@@H](c1nnc(SCC(=O)Nc2ccccc2C(F)(F)F)n1-c1ccc(F)cc1)[NH+]1CCCCC1
InChIInChI=1S/C24H25F4N5OS/c1-16(32-13-5-2-6-14-32)22-30-31-23(33(22)18-11-9-17(25)10-12-18)35-15-21(34)29-20-8-4-3-7-19(20)24(26,27)28/h3-4,7-12,16H,2,5-6,13-15H2,1H3,(H,29,34)/p+1/t16-/m0/s1
InChIKeyZRKRDUQALDCGGL-INIZCTEOSA-O
MW508.57 g/mol
LogP4.29
Rot. Bonds7

About 2-[[4-(4-fluorophenyl)-5-[(1S)-1-piperidin-1-ium-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide

2-[[4-(4-fluorophenyl)-5-[(1S)-1-piperidin-1-ium-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide (PubChem CID 2115269) has the molecular formula C24H26F4N5OS+ and a molecular weight of 508.57 g/mol. Its IUPAC name is 2-[[4-(4-fluorophenyl)-5-[(1S)-1-piperidin-1-ium-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[[4-(4-fluorophenyl)-5-[(1S)-1-piperidin-1-ium-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
PubChem CID2115269
Molecular FormulaC24H26F4N5OS+
Molecular Weight508.57 g/mol
Exact Mass508.18
IUPAC Name2-[[4-(4-fluorophenyl)-5-[(1S)-1-piperidin-1-ium-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESC[C@@H](c1nnc(SCC(=O)Nc2ccccc2C(F)(F)F)n1-c1ccc(F)cc1)[NH+]1CCCCC1
InChIInChI=1S/C24H25F4N5OS/c1-16(32-13-5-2-6-14-32)22-30-31-23(33(22)18-11-9-17(25)10-12-18)35-15-21(34)29-20-8-4-3-7-19(20)24(26,27)28/h3-4,7-12,16H,2,5-6,13-15H2,1H3,(H,29,34)/p+1/t16-/m0/s1
InChIKeyZRKRDUQALDCGGL-INIZCTEOSA-O
XLogP4.29
TPSA64.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.57
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

dimethyl-[(1R)-1-[5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]ethyl]azanium
CID 2161378
N-[[4-(4-fluorophenyl)-5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 44910713
2-fluoro-N-[[4-(4-fluorophenyl)-5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 44910748
2-[[7-(4-fluorophenyl)-5,6-dihydroimidazo[2,1-c][1,2,4]triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 18569927
[(1S)-1-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethyl]-dimethylazanium
CID 7257066
2-[[4-(4-methoxyphenyl)-5-[(1R)-1-piperidin-1-ium-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide
CID 7488600
2-[[5-(methoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 17136960
N-carbamoyl-2-[[4-(4-methoxyphenyl)-5-[(1R)-1-piperidin-1-ium-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7488609
2-[[5-[1-(4-fluorophenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide
CID 43868412
N-benzhydryl-2-[[4-(4-fluorophenyl)-5-(1-piperidin-1-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16512029
2-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 40982622
2-[[5-[(1S)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-4-pyrrolidin-1-ylphenyl)acetamide
CID 25471921

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-fluorophenyl)-5-[(1S)-1-piperidin-1-ium-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[[4-(4-fluorophenyl)-5-[(1S)-1-piperidin-1-ium-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide (CID 2115269) is 2-[[4-(4-fluorophenyl)-5-[(1S)-1-piperidin-1-ium-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[[4-(4-fluorophenyl)-5-[(1S)-1-piperidin-1-ium-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[[4-(4-fluorophenyl)-5-[(1S)-1-piperidin-1-ium-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide is C[C@@H](c1nnc(SCC(=O)Nc2ccccc2C(F)(F)F)n1-c1ccc(F)cc1)[NH+]1CCCCC1.
What is the InChIKey of 2-[[4-(4-fluorophenyl)-5-[(1S)-1-piperidin-1-ium-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The InChIKey is ZRKRDUQALDCGGL-INIZCTEOSA-O. The full InChI is InChI=1S/C24H25F4N5OS/c1-16(32-13-5-2-6-14-32)22-30-31-23(33(22)18-11-9-17(25)10-12-18)35-15-21(34)29-20-8-4-3-7-19(20)24(26,27)28/h3-4,7-12,16H,2,5-6,13-15H2,1H3,(H,29,34)/p+1/t16-/m0/s1.
What are the key properties of 2-[[4-(4-fluorophenyl)-5-[(1S)-1-piperidin-1-ium-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide?
2-[[4-(4-fluorophenyl)-5-[(1S)-1-piperidin-1-ium-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide has a molecular weight of 508.57 g/mol, XLogP of 4.29, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-fluorophenyl)-5-[(1S)-1-piperidin-1-ium-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 2115269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).