2-[2-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]-N-[(4-fluorophenyl)methyl]acetamide

C21H20F2N4O3S — CID 27548662

About 2-[2-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]-N-[(4-fluorophenyl)methyl]acetamide

2-[2-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]-N-[(4-fluorophenyl)methyl]acetamide (PubChem CID 27548662) has the molecular formula C21H20F2N4O3S and a molecular weight of 446.48 g/mol. Its IUPAC name is 2-[2-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]-N-[(4-fluorophenyl)methyl]acetamide.

Molecular Properties

• Compound Name: 2-[2-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]-N-[(4-fluorophenyl)methyl]acetamide
• PubChem CID: 27548662
• Molecular Formula: C21H20F2N4O3S
• Molecular Weight: 446.48 g/mol
• Exact Mass: 446.12
• IUPAC Name: 2-[2-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]-N-[(4-fluorophenyl)methyl]acetamide
• SMILES: O=C(Cn1c(CO)cnc1SCC(=O)Nc1cccc(F)c1)NCc1ccc(F)cc1
• InChI: InChI=1S/C21H20F2N4O3S/c22-15-6-4-14(5-7-15)9-24-19(29)11-27-18(12-28)10-25-21(27)31-13-20(30)26-17-3-1-2-16(23)8-17/h1-8,10,28H,9,11-13H2,(H,24,29)(H,26,30)
• InChIKey: COKRUSKAKZKVIL-UHFFFAOYSA-N
• XLogP: 2.70
• TPSA: 96.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.48
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]-N-[(4-fluorophenyl)methyl]acetamide?

The IUPAC name of 2-[2-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]-N-[(4-fluorophenyl)methyl]acetamide (CID 27548662) is 2-[2-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]-N-[(4-fluorophenyl)methyl]acetamide.

What is the SMILES notation for 2-[2-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]-N-[(4-fluorophenyl)methyl]acetamide?

The canonical SMILES for 2-[2-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]-N-[(4-fluorophenyl)methyl]acetamide is O=C(Cn1c(CO)cnc1SCC(=O)Nc1cccc(F)c1)NCc1ccc(F)cc1.

What is the InChIKey of 2-[2-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]-N-[(4-fluorophenyl)methyl]acetamide?

The InChIKey is COKRUSKAKZKVIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N4O3S/c22-15-6-4-14(5-7-15)9-24-19(29)11-27-18(12-28)10-25-21(27)31-13-20(30)26-17-3-1-2-16(23)8-17/h1-8,10,28H,9,11-13H2,(H,24,29)(H,26,30).

What are the key properties of 2-[2-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]-N-[(4-fluorophenyl)methyl]acetamide?

2-[2-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]-N-[(4-fluorophenyl)methyl]acetamide has a molecular weight of 446.48 g/mol, XLogP of 2.70, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]-N-[(4-fluorophenyl)methyl]acetamide is sourced from PubChem (CID 27548662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).