N-[2-[5-[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]ethyl]acetamide

C26H28F3N5O4S2 — CID 4564631

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

N-[2-[5-[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]ethyl]acetamide (PubChem CID 4564631) has the molecular formula C26H28F3N5O4S2 and a molecular weight of 595.67 g/mol. Its IUPAC name is N-[2-[5-[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]ethyl]acetamide.

Molecular Properties

• Compound Name: N-[2-[5-[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]ethyl]acetamide
• PubChem CID: 4564631
• Molecular Formula: C26H28F3N5O4S2
• Molecular Weight: 595.67 g/mol
• Exact Mass: 595.15
• IUPAC Name: N-[2-[5-[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]ethyl]acetamide
• SMILES: CC(=O)NCCc1nnc(SCC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)n1-c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C26H28F3N5O4S2/c1-18(35)30-13-12-24-31-32-25(34(24)21-7-5-6-20(16-21)26(27,28)29)39-17-23(36)19-8-10-22(11-9-19)40(37,38)33-14-3-2-4-15-33/h5-11,16H,2-4,12-15,17H2,1H3,(H,30,35)
• InChIKey: HYOPQKHQKMLQDP-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 114.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.67
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[2-[5-[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]ethyl]acetamide?

The IUPAC name of N-[2-[5-[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]ethyl]acetamide (CID 4564631) is N-[2-[5-[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]ethyl]acetamide.

What is the SMILES notation for N-[2-[5-[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]ethyl]acetamide?

The canonical SMILES for N-[2-[5-[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]ethyl]acetamide is CC(=O)NCCc1nnc(SCC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)n1-c1cccc(C(F)(F)F)c1.

What is the InChIKey of N-[2-[5-[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]ethyl]acetamide?

The InChIKey is HYOPQKHQKMLQDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N5O4S2/c1-18(35)30-13-12-24-31-32-25(34(24)21-7-5-6-20(16-21)26(27,28)29)39-17-23(36)19-8-10-22(11-9-19)40(37,38)33-14-3-2-4-15-33/h5-11,16H,2-4,12-15,17H2,1H3,(H,30,35).

What are the key properties of N-[2-[5-[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]ethyl]acetamide?

N-[2-[5-[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]ethyl]acetamide has a molecular weight of 595.67 g/mol, XLogP of 4.11, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[5-[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]ethyl]acetamide is sourced from PubChem (CID 4564631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).