(3-fluoro-4-methoxyphenyl)-[1-[[5-(3-hydroxy-3-methylbut-1-ynyl)thiophen-2-yl]methyl]piperidin-3-yl]methanone

C23H26FNO3S — CID 45214065

About (3-fluoro-4-methoxyphenyl)-[1-[[5-(3-hydroxy-3-methylbut-1-ynyl)thiophen-2-yl]methyl]piperidin-3-yl]methanone

(3-fluoro-4-methoxyphenyl)-[1-[[5-(3-hydroxy-3-methylbut-1-ynyl)thiophen-2-yl]methyl]piperidin-3-yl]methanone (PubChem CID 45214065) has the molecular formula C23H26FNO3S and a molecular weight of 415.53 g/mol. Its IUPAC name is (3-fluoro-4-methoxyphenyl)-[1-[[5-(3-hydroxy-3-methylbut-1-ynyl)thiophen-2-yl]methyl]piperidin-3-yl]methanone.

Molecular Properties

• Compound Name: (3-fluoro-4-methoxyphenyl)-[1-[[5-(3-hydroxy-3-methylbut-1-ynyl)thiophen-2-yl]methyl]piperidin-3-yl]methanone
• PubChem CID: 45214065
• Molecular Formula: C23H26FNO3S
• Molecular Weight: 415.53 g/mol
• Exact Mass: 415.16
• IUPAC Name: (3-fluoro-4-methoxyphenyl)-[1-[[5-(3-hydroxy-3-methylbut-1-ynyl)thiophen-2-yl]methyl]piperidin-3-yl]methanone
• SMILES: COc1ccc(C(=O)C2CCCN(Cc3ccc(C#CC(C)(C)O)s3)C2)cc1F
• InChI: InChI=1S/C23H26FNO3S/c1-23(2,27)11-10-18-7-8-19(29-18)15-25-12-4-5-17(14-25)22(26)16-6-9-21(28-3)20(24)13-16/h6-9,13,17,27H,4-5,12,14-15H2,1-3H3
• InChIKey: ASPKKMIIHXZQBJ-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 49.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.53
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3-fluoro-4-methoxyphenyl)-[1-[[5-(3-hydroxy-3-methylbut-1-ynyl)thiophen-2-yl]methyl]piperidin-3-yl]methanone?

The IUPAC name of (3-fluoro-4-methoxyphenyl)-[1-[[5-(3-hydroxy-3-methylbut-1-ynyl)thiophen-2-yl]methyl]piperidin-3-yl]methanone (CID 45214065) is (3-fluoro-4-methoxyphenyl)-[1-[[5-(3-hydroxy-3-methylbut-1-ynyl)thiophen-2-yl]methyl]piperidin-3-yl]methanone.

What is the SMILES notation for (3-fluoro-4-methoxyphenyl)-[1-[[5-(3-hydroxy-3-methylbut-1-ynyl)thiophen-2-yl]methyl]piperidin-3-yl]methanone?

The canonical SMILES for (3-fluoro-4-methoxyphenyl)-[1-[[5-(3-hydroxy-3-methylbut-1-ynyl)thiophen-2-yl]methyl]piperidin-3-yl]methanone is COc1ccc(C(=O)C2CCCN(Cc3ccc(C#CC(C)(C)O)s3)C2)cc1F.

What is the InChIKey of (3-fluoro-4-methoxyphenyl)-[1-[[5-(3-hydroxy-3-methylbut-1-ynyl)thiophen-2-yl]methyl]piperidin-3-yl]methanone?

The InChIKey is ASPKKMIIHXZQBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FNO3S/c1-23(2,27)11-10-18-7-8-19(29-18)15-25-12-4-5-17(14-25)22(26)16-6-9-21(28-3)20(24)13-16/h6-9,13,17,27H,4-5,12,14-15H2,1-3H3.

What are the key properties of (3-fluoro-4-methoxyphenyl)-[1-[[5-(3-hydroxy-3-methylbut-1-ynyl)thiophen-2-yl]methyl]piperidin-3-yl]methanone?

(3-fluoro-4-methoxyphenyl)-[1-[[5-(3-hydroxy-3-methylbut-1-ynyl)thiophen-2-yl]methyl]piperidin-3-yl]methanone has a molecular weight of 415.53 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3-fluoro-4-methoxyphenyl)-[1-[[5-(3-hydroxy-3-methylbut-1-ynyl)thiophen-2-yl]methyl]piperidin-3-yl]methanone is sourced from PubChem (CID 45214065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).