4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)butanamide

C18H23F3N4O2S — CID 55527002

About 4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)butanamide

4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)butanamide (PubChem CID 55527002) has the molecular formula C18H23F3N4O2S and a molecular weight of 416.47 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)butanamide.

Molecular Properties

• Compound Name: 4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)butanamide
• PubChem CID: 55527002
• Molecular Formula: C18H23F3N4O2S
• Molecular Weight: 416.47 g/mol
• Exact Mass: 416.15
• IUPAC Name: 4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)butanamide
• SMILES: Cn1ccnc1C(O)(CC(=O)NCC(c1cccs1)N1CCCC1)C(F)(F)F
• InChI: InChI=1S/C18H23F3N4O2S/c1-24-9-6-22-16(24)17(27,18(19,20)21)11-15(26)23-12-13(14-5-4-10-28-14)25-7-2-3-8-25/h4-6,9-10,13,27H,2-3,7-8,11-12H2,1H3,(H,23,26)
• InChIKey: WQYZFYLGWYATHV-UHFFFAOYSA-N
• XLogP: 2.57
• TPSA: 70.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.47
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)butanamide?

The IUPAC name of 4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)butanamide (CID 55527002) is 4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)butanamide.

What is the SMILES notation for 4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)butanamide?

The canonical SMILES for 4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)butanamide is Cn1ccnc1C(O)(CC(=O)NCC(c1cccs1)N1CCCC1)C(F)(F)F.

What is the InChIKey of 4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)butanamide?

The InChIKey is WQYZFYLGWYATHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3N4O2S/c1-24-9-6-22-16(24)17(27,18(19,20)21)11-15(26)23-12-13(14-5-4-10-28-14)25-7-2-3-8-25/h4-6,9-10,13,27H,2-3,7-8,11-12H2,1H3,(H,23,26).

What are the key properties of 4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)butanamide?

4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)butanamide has a molecular weight of 416.47 g/mol, XLogP of 2.57, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)butanamide is sourced from PubChem (CID 55527002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).