2-(2-chlorophenyl)sulfanyl-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]acetamide

C16H17ClF3N3O2S — CID 47789058

About 2-(2-chlorophenyl)sulfanyl-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]acetamide

2-(2-chlorophenyl)sulfanyl-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]acetamide (PubChem CID 47789058) has the molecular formula C16H17ClF3N3O2S and a molecular weight of 407.85 g/mol. Its IUPAC name is 2-(2-chlorophenyl)sulfanyl-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]acetamide.

Molecular Properties

• Compound Name: 2-(2-chlorophenyl)sulfanyl-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]acetamide
• PubChem CID: 47789058
• Molecular Formula: C16H17ClF3N3O2S
• Molecular Weight: 407.85 g/mol
• Exact Mass: 407.07
• IUPAC Name: 2-(2-chlorophenyl)sulfanyl-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]acetamide
• SMILES: Cn1ccnc1C(O)(CCNC(=O)CSc1ccccc1Cl)C(F)(F)F
• InChI: InChI=1S/C16H17ClF3N3O2S/c1-23-9-8-22-14(23)15(25,16(18,19)20)6-7-21-13(24)10-26-12-5-3-2-4-11(12)17/h2-5,8-9,25H,6-7,10H2,1H3,(H,21,24)
• InChIKey: RHRFFPFBOINRQJ-UHFFFAOYSA-N
• XLogP: 3.12
• TPSA: 67.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.85
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)sulfanyl-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]acetamide?

The IUPAC name of 2-(2-chlorophenyl)sulfanyl-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]acetamide (CID 47789058) is 2-(2-chlorophenyl)sulfanyl-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]acetamide.

What is the SMILES notation for 2-(2-chlorophenyl)sulfanyl-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]acetamide?

The canonical SMILES for 2-(2-chlorophenyl)sulfanyl-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]acetamide is Cn1ccnc1C(O)(CCNC(=O)CSc1ccccc1Cl)C(F)(F)F.

What is the InChIKey of 2-(2-chlorophenyl)sulfanyl-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]acetamide?

The InChIKey is RHRFFPFBOINRQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClF3N3O2S/c1-23-9-8-22-14(23)15(25,16(18,19)20)6-7-21-13(24)10-26-12-5-3-2-4-11(12)17/h2-5,8-9,25H,6-7,10H2,1H3,(H,21,24).

What are the key properties of 2-(2-chlorophenyl)sulfanyl-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]acetamide?

2-(2-chlorophenyl)sulfanyl-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]acetamide has a molecular weight of 407.85 g/mol, XLogP of 3.12, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-chlorophenyl)sulfanyl-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]acetamide is sourced from PubChem (CID 47789058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).