[(3R,4R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]-(2-methyl-1H-benzimidazol-4-yl)methanone

C29H31FN4OS — CID 70258748

About [(3R,4R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]-(2-methyl-1H-benzimidazol-4-yl)methanone

[(3R,4R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]-(2-methyl-1H-benzimidazol-4-yl)methanone (PubChem CID 70258748) has the molecular formula C29H31FN4OS and a molecular weight of 502.66 g/mol. Its IUPAC name is [(3R,4R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]-(2-methyl-1H-benzimidazol-4-yl)methanone.

Molecular Properties

• Compound Name: [(3R,4R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]-(2-methyl-1H-benzimidazol-4-yl)methanone
• PubChem CID: 70258748
• Molecular Formula: C29H31FN4OS
• Molecular Weight: 502.66 g/mol
• Exact Mass: 502.22
• IUPAC Name: [(3R,4R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]-(2-methyl-1H-benzimidazol-4-yl)methanone
• SMILES: Cc1nc2c(C(=O)N3C[C@@H](CN4CCC(c5ccc(F)cc5)CC4)[C@H](c4ccsc4)C3)cccc2[nH]1
• InChI: InChI=1S/C29H31FN4OS/c1-19-31-27-4-2-3-25(28(27)32-19)29(35)34-16-23(26(17-34)22-11-14-36-18-22)15-33-12-9-21(10-13-33)20-5-7-24(30)8-6-20/h2-8,11,14,18,21,23,26H,9-10,12-13,15-17H2,1H3,(H,31,32)/t23-,26+/m1/s1
• InChIKey: WNVQSXPOHPZVBF-BVAGGSTKSA-N
• XLogP: 5.81
• TPSA: 52.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.66
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]-(2-methyl-1H-benzimidazol-4-yl)methanone?

The IUPAC name of [(3R,4R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]-(2-methyl-1H-benzimidazol-4-yl)methanone (CID 70258748) is [(3R,4R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]-(2-methyl-1H-benzimidazol-4-yl)methanone.

What is the SMILES notation for [(3R,4R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]-(2-methyl-1H-benzimidazol-4-yl)methanone?

The canonical SMILES for [(3R,4R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]-(2-methyl-1H-benzimidazol-4-yl)methanone is Cc1nc2c(C(=O)N3C[C@@H](CN4CCC(c5ccc(F)cc5)CC4)[C@H](c4ccsc4)C3)cccc2[nH]1.

What is the InChIKey of [(3R,4R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]-(2-methyl-1H-benzimidazol-4-yl)methanone?

The InChIKey is WNVQSXPOHPZVBF-BVAGGSTKSA-N. The full InChI is InChI=1S/C29H31FN4OS/c1-19-31-27-4-2-3-25(28(27)32-19)29(35)34-16-23(26(17-34)22-11-14-36-18-22)15-33-12-9-21(10-13-33)20-5-7-24(30)8-6-20/h2-8,11,14,18,21,23,26H,9-10,12-13,15-17H2,1H3,(H,31,32)/t23-,26+/m1/s1.

What are the key properties of [(3R,4R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]-(2-methyl-1H-benzimidazol-4-yl)methanone?

[(3R,4R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]-(2-methyl-1H-benzimidazol-4-yl)methanone has a molecular weight of 502.66 g/mol, XLogP of 5.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]-(2-methyl-1H-benzimidazol-4-yl)methanone is sourced from PubChem (CID 70258748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).