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

C23H23F4N5OS — CID 41289267

IUPACN-(4-fluorophenyl)-2-[[5-(piperidin-1-ylmethyl)-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESO=C(CSc1nnc(CN2CCCCC2)n1-c1ccccc1C(F)(F)F)Nc1ccc(F)cc1
InChIInChI=1S/C23H23F4N5OS/c24-16-8-10-17(11-9-16)28-21(33)15-34-22-30-29-20(14-31-12-4-1-5-13-31)32(22)19-7-3-2-6-18(19)23(25,26)27/h2-3,6-11H,1,4-5,12-15H2,(H,28,33)
InChIKeyOHEWYUKZXKQBFB-UHFFFAOYSA-N
MW493.53 g/mol
LogP5.14
Rot. Bonds7

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

N-(4-fluorophenyl)-2-[[5-(piperidin-1-ylmethyl)-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 41289267) has the molecular formula C23H23F4N5OS and a molecular weight of 493.53 g/mol. Its IUPAC name is N-(4-fluorophenyl)-2-[[5-(piperidin-1-ylmethyl)-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-2-[[5-(piperidin-1-ylmethyl)-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID41289267
Molecular FormulaC23H23F4N5OS
Molecular Weight493.53 g/mol
Exact Mass493.16
IUPAC NameN-(4-fluorophenyl)-2-[[5-(piperidin-1-ylmethyl)-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESO=C(CSc1nnc(CN2CCCCC2)n1-c1ccccc1C(F)(F)F)Nc1ccc(F)cc1
InChIInChI=1S/C23H23F4N5OS/c24-16-8-10-17(11-9-16)28-21(33)15-34-22-30-29-20(14-31-12-4-1-5-13-31)32(22)19-7-3-2-6-18(19)23(25,26)27/h2-3,6-11H,1,4-5,12-15H2,(H,28,33)
InChIKeyOHEWYUKZXKQBFB-UHFFFAOYSA-N
XLogP5.14
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.53
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[5-(piperidin-1-ylmethyl)-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide
CID 42426325
N-(4-methyl-1,3-thiazol-2-yl)-2-[[5-(piperidin-1-ylmethyl)-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 31628736
N-(3,5-dichlorophenyl)-2-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16515692
N-(3-fluoro-4-methylphenyl)-2-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16515566
1-[[5-(2-methoxyethylsulfanyl)-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]piperidine
CID 134058268
N-(2,6-dichlorophenyl)-2-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16515721
N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 42979495
N-(4-propan-2-ylphenyl)-2-[[4-[2-(trifluoromethyl)phenyl]-5-undecyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2744145
2-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide
CID 16515710
N-(3-methyl-4-pyrrolidin-1-ylphenyl)-2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16571494
N-(6-fluoro-1,3-benzothiazol-2-yl)-2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 42982388
2-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-1-phenylpropyl)acetamide
CID 55467548

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-2-[[5-(piperidin-1-ylmethyl)-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-fluorophenyl)-2-[[5-(piperidin-1-ylmethyl)-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 41289267) is N-(4-fluorophenyl)-2-[[5-(piperidin-1-ylmethyl)-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-fluorophenyl)-2-[[5-(piperidin-1-ylmethyl)-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-fluorophenyl)-2-[[5-(piperidin-1-ylmethyl)-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is O=C(CSc1nnc(CN2CCCCC2)n1-c1ccccc1C(F)(F)F)Nc1ccc(F)cc1.
What is the InChIKey of N-(4-fluorophenyl)-2-[[5-(piperidin-1-ylmethyl)-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is OHEWYUKZXKQBFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F4N5OS/c24-16-8-10-17(11-9-16)28-21(33)15-34-22-30-29-20(14-31-12-4-1-5-13-31)32(22)19-7-3-2-6-18(19)23(25,26)27/h2-3,6-11H,1,4-5,12-15H2,(H,28,33).
What are the key properties of N-(4-fluorophenyl)-2-[[5-(piperidin-1-ylmethyl)-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(4-fluorophenyl)-2-[[5-(piperidin-1-ylmethyl)-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 493.53 g/mol, XLogP of 5.14, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-2-[[5-(piperidin-1-ylmethyl)-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 41289267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).