(3-amino-2-methylphenyl)-[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]methanone

C28H32FN3OS — CID 18364808

About (3-amino-2-methylphenyl)-[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]methanone

(3-amino-2-methylphenyl)-[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]methanone (PubChem CID 18364808) has the molecular formula C28H32FN3OS and a molecular weight of 477.65 g/mol. Its IUPAC name is (3-amino-2-methylphenyl)-[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]methanone.

Molecular Properties

• Compound Name: (3-amino-2-methylphenyl)-[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]methanone
• PubChem CID: 18364808
• Molecular Formula: C28H32FN3OS
• Molecular Weight: 477.65 g/mol
• Exact Mass: 477.23
• IUPAC Name: (3-amino-2-methylphenyl)-[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]methanone
• SMILES: Cc1c(N)cccc1C(=O)N1CC(CN2CCC(c3ccc(F)cc3)CC2)C(c2ccsc2)C1
• InChI: InChI=1S/C28H32FN3OS/c1-19-25(3-2-4-27(19)30)28(33)32-16-23(26(17-32)22-11-14-34-18-22)15-31-12-9-21(10-13-31)20-5-7-24(29)8-6-20/h2-8,11,14,18,21,23,26H,9-10,12-13,15-17,30H2,1H3
• InChIKey: IALHJWJHYJMZOQ-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 49.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.65
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3-amino-2-methylphenyl)-[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]methanone?

The IUPAC name of (3-amino-2-methylphenyl)-[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]methanone (CID 18364808) is (3-amino-2-methylphenyl)-[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]methanone.

What is the SMILES notation for (3-amino-2-methylphenyl)-[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]methanone?

The canonical SMILES for (3-amino-2-methylphenyl)-[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]methanone is Cc1c(N)cccc1C(=O)N1CC(CN2CCC(c3ccc(F)cc3)CC2)C(c2ccsc2)C1.

What is the InChIKey of (3-amino-2-methylphenyl)-[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]methanone?

The InChIKey is IALHJWJHYJMZOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN3OS/c1-19-25(3-2-4-27(19)30)28(33)32-16-23(26(17-32)22-11-14-34-18-22)15-31-12-9-21(10-13-31)20-5-7-24(29)8-6-20/h2-8,11,14,18,21,23,26H,9-10,12-13,15-17,30H2,1H3.

What are the key properties of (3-amino-2-methylphenyl)-[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]methanone?

(3-amino-2-methylphenyl)-[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]methanone has a molecular weight of 477.65 g/mol, XLogP of 5.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3-amino-2-methylphenyl)-[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]methanone is sourced from PubChem (CID 18364808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).