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

C30H33FN4O2S — CID 70257684

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

[(3R,4R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]-[2-(2-hydroxyethyl)-1H-benzimidazol-4-yl]methanone (PubChem CID 70257684) has the molecular formula C30H33FN4O2S and a molecular weight of 532.69 g/mol. Its IUPAC name is [(3R,4R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]-[2-(2-hydroxyethyl)-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-(2-hydroxyethyl)-1H-benzimidazol-4-yl]methanone
• PubChem CID: 70257684
• Molecular Formula: C30H33FN4O2S
• Molecular Weight: 532.69 g/mol
• Exact Mass: 532.23
• IUPAC Name: [(3R,4R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]-[2-(2-hydroxyethyl)-1H-benzimidazol-4-yl]methanone
• SMILES: O=C(c1cccc2[nH]c(CCO)nc12)N1C[C@@H](CN2CCC(c3ccc(F)cc3)CC2)[C@H](c2ccsc2)C1
• InChI: InChI=1S/C30H33FN4O2S/c31-24-6-4-20(5-7-24)21-8-12-34(13-9-21)16-23-17-35(18-26(23)22-11-15-38-19-22)30(37)25-2-1-3-27-29(25)33-28(32-27)10-14-36/h1-7,11,15,19,21,23,26,36H,8-10,12-14,16-18H2,(H,32,33)/t23-,26+/m1/s1
• InChIKey: WHNVKLSCKBKUGW-BVAGGSTKSA-N
• XLogP: 5.03
• TPSA: 72.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.69
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-(2-hydroxyethyl)-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-(2-hydroxyethyl)-1H-benzimidazol-4-yl]methanone (CID 70257684) is [(3R,4R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]-[2-(2-hydroxyethyl)-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-(2-hydroxyethyl)-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-(2-hydroxyethyl)-1H-benzimidazol-4-yl]methanone is O=C(c1cccc2[nH]c(CCO)nc12)N1C[C@@H](CN2CCC(c3ccc(F)cc3)CC2)[C@H](c2ccsc2)C1.

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

The InChIKey is WHNVKLSCKBKUGW-BVAGGSTKSA-N. The full InChI is InChI=1S/C30H33FN4O2S/c31-24-6-4-20(5-7-24)21-8-12-34(13-9-21)16-23-17-35(18-26(23)22-11-15-38-19-22)30(37)25-2-1-3-27-29(25)33-28(32-27)10-14-36/h1-7,11,15,19,21,23,26,36H,8-10,12-14,16-18H2,(H,32,33)/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-(2-hydroxyethyl)-1H-benzimidazol-4-yl]methanone?

[(3R,4R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]-[2-(2-hydroxyethyl)-1H-benzimidazol-4-yl]methanone has a molecular weight of 532.69 g/mol, XLogP of 5.03, 7 rotatable bonds, 2 hydrogen bond donors, and 5 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-(2-hydroxyethyl)-1H-benzimidazol-4-yl]methanone is sourced from PubChem (CID 70257684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).