N-[2-[4-(4-fluorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-2-[(4S)-2-oxo-4-phenylpyrrolidin-1-yl]acetamide

C30H30FN5O2S — CID 98150729

About N-[2-[4-(4-fluorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-2-[(4S)-2-oxo-4-phenylpyrrolidin-1-yl]acetamide

N-[2-[4-(4-fluorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-2-[(4S)-2-oxo-4-phenylpyrrolidin-1-yl]acetamide (PubChem CID 98150729) has the molecular formula C30H30FN5O2S and a molecular weight of 543.67 g/mol. Its IUPAC name is N-[2-[4-(4-fluorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-2-[(4S)-2-oxo-4-phenylpyrrolidin-1-yl]acetamide.

Molecular Properties

• Compound Name: N-[2-[4-(4-fluorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-2-[(4S)-2-oxo-4-phenylpyrrolidin-1-yl]acetamide
• PubChem CID: 98150729
• Molecular Formula: C30H30FN5O2S
• Molecular Weight: 543.67 g/mol
• Exact Mass: 543.21
• IUPAC Name: N-[2-[4-(4-fluorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-2-[(4S)-2-oxo-4-phenylpyrrolidin-1-yl]acetamide
• SMILES: Cc1ccccc1CSc1nnc(CCNC(=O)CN2C[C@H](c3ccccc3)CC2=O)n1-c1ccc(F)cc1
• InChI: InChI=1S/C30H30FN5O2S/c1-21-7-5-6-10-23(21)20-39-30-34-33-27(36(30)26-13-11-25(31)12-14-26)15-16-32-28(37)19-35-18-24(17-29(35)38)22-8-3-2-4-9-22/h2-14,24H,15-20H2,1H3,(H,32,37)/t24-/m1/s1
• InChIKey: PUZSJEWKMWPSGD-XMMPIXPASA-N
• XLogP: 4.68
• TPSA: 80.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.67
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(4-fluorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-2-[(4S)-2-oxo-4-phenylpyrrolidin-1-yl]acetamide?

The IUPAC name of N-[2-[4-(4-fluorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-2-[(4S)-2-oxo-4-phenylpyrrolidin-1-yl]acetamide (CID 98150729) is N-[2-[4-(4-fluorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-2-[(4S)-2-oxo-4-phenylpyrrolidin-1-yl]acetamide.

What is the SMILES notation for N-[2-[4-(4-fluorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-2-[(4S)-2-oxo-4-phenylpyrrolidin-1-yl]acetamide?

The canonical SMILES for N-[2-[4-(4-fluorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-2-[(4S)-2-oxo-4-phenylpyrrolidin-1-yl]acetamide is Cc1ccccc1CSc1nnc(CCNC(=O)CN2C[C@H](c3ccccc3)CC2=O)n1-c1ccc(F)cc1.

What is the InChIKey of N-[2-[4-(4-fluorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-2-[(4S)-2-oxo-4-phenylpyrrolidin-1-yl]acetamide?

The InChIKey is PUZSJEWKMWPSGD-XMMPIXPASA-N. The full InChI is InChI=1S/C30H30FN5O2S/c1-21-7-5-6-10-23(21)20-39-30-34-33-27(36(30)26-13-11-25(31)12-14-26)15-16-32-28(37)19-35-18-24(17-29(35)38)22-8-3-2-4-9-22/h2-14,24H,15-20H2,1H3,(H,32,37)/t24-/m1/s1.

What are the key properties of N-[2-[4-(4-fluorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-2-[(4S)-2-oxo-4-phenylpyrrolidin-1-yl]acetamide?

N-[2-[4-(4-fluorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-2-[(4S)-2-oxo-4-phenylpyrrolidin-1-yl]acetamide has a molecular weight of 543.67 g/mol, XLogP of 4.68, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-(4-fluorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-2-[(4S)-2-oxo-4-phenylpyrrolidin-1-yl]acetamide is sourced from PubChem (CID 98150729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).