4-acetyl-1-methyl-N-[(3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]pyrrole-2-carboxamide

C16H19F3N4O3 — CID 96996262

About 4-acetyl-1-methyl-N-[(3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]pyrrole-2-carboxamide

4-acetyl-1-methyl-N-[(3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]pyrrole-2-carboxamide (PubChem CID 96996262) has the molecular formula C16H19F3N4O3 and a molecular weight of 372.35 g/mol. Its IUPAC name is 4-acetyl-1-methyl-N-[(3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]pyrrole-2-carboxamide.

Molecular Properties

• Compound Name: 4-acetyl-1-methyl-N-[(3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]pyrrole-2-carboxamide
• PubChem CID: 96996262
• Molecular Formula: C16H19F3N4O3
• Molecular Weight: 372.35 g/mol
• Exact Mass: 372.14
• IUPAC Name: 4-acetyl-1-methyl-N-[(3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]pyrrole-2-carboxamide
• SMILES: CC(=O)c1cc(C(=O)NCC[C@](O)(c2nccn2C)C(F)(F)F)n(C)c1
• InChI: InChI=1S/C16H19F3N4O3/c1-10(24)11-8-12(23(3)9-11)13(25)20-5-4-15(26,16(17,18)19)14-21-6-7-22(14)2/h6-9,26H,4-5H2,1-3H3,(H,20,25)/t15-/m0/s1
• InChIKey: JIKVURWVFUVHDL-HNNXBMFYSA-N
• XLogP: 1.53
• TPSA: 89.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	372.35
LogP ≤ 5	1.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-1-methyl-N-[(3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]pyrrole-2-carboxamide?

The IUPAC name of 4-acetyl-1-methyl-N-[(3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]pyrrole-2-carboxamide (CID 96996262) is 4-acetyl-1-methyl-N-[(3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]pyrrole-2-carboxamide.

What is the SMILES notation for 4-acetyl-1-methyl-N-[(3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]pyrrole-2-carboxamide?

The canonical SMILES for 4-acetyl-1-methyl-N-[(3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]pyrrole-2-carboxamide is CC(=O)c1cc(C(=O)NCC[C@](O)(c2nccn2C)C(F)(F)F)n(C)c1.

What is the InChIKey of 4-acetyl-1-methyl-N-[(3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]pyrrole-2-carboxamide?

The InChIKey is JIKVURWVFUVHDL-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H19F3N4O3/c1-10(24)11-8-12(23(3)9-11)13(25)20-5-4-15(26,16(17,18)19)14-21-6-7-22(14)2/h6-9,26H,4-5H2,1-3H3,(H,20,25)/t15-/m0/s1.

What are the key properties of 4-acetyl-1-methyl-N-[(3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]pyrrole-2-carboxamide?

4-acetyl-1-methyl-N-[(3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]pyrrole-2-carboxamide has a molecular weight of 372.35 g/mol, XLogP of 1.53, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-acetyl-1-methyl-N-[(3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]pyrrole-2-carboxamide is sourced from PubChem (CID 96996262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).