(6,7-difluoro-1,3-benzodioxol-5-yl)-[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]methanone

C28H27F3N2O3S — CID 18364753

About (6,7-difluoro-1,3-benzodioxol-5-yl)-[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]methanone

(6,7-difluoro-1,3-benzodioxol-5-yl)-[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]methanone (PubChem CID 18364753) has the molecular formula C28H27F3N2O3S and a molecular weight of 528.60 g/mol. Its IUPAC name is (6,7-difluoro-1,3-benzodioxol-5-yl)-[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]methanone.

Molecular Properties

• Compound Name: (6,7-difluoro-1,3-benzodioxol-5-yl)-[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]methanone
• PubChem CID: 18364753
• Molecular Formula: C28H27F3N2O3S
• Molecular Weight: 528.60 g/mol
• Exact Mass: 528.17
• IUPAC Name: (6,7-difluoro-1,3-benzodioxol-5-yl)-[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]methanone
• SMILES: O=C(c1cc2c(c(F)c1F)OCO2)N1CC(CN2CCC(c3ccc(F)cc3)CC2)C(c2ccsc2)C1
• InChI: InChI=1S/C28H27F3N2O3S/c29-21-3-1-17(2-4-21)18-5-8-32(9-6-18)12-20-13-33(14-23(20)19-7-10-37-15-19)28(34)22-11-24-27(36-16-35-24)26(31)25(22)30/h1-4,7,10-11,15,18,20,23H,5-6,8-9,12-14,16H2
• InChIKey: PDNREQSEOXLTON-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 42.01 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.60
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (6,7-difluoro-1,3-benzodioxol-5-yl)-[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]methanone?

The IUPAC name of (6,7-difluoro-1,3-benzodioxol-5-yl)-[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]methanone (CID 18364753) is (6,7-difluoro-1,3-benzodioxol-5-yl)-[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]methanone.

What is the SMILES notation for (6,7-difluoro-1,3-benzodioxol-5-yl)-[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]methanone?

The canonical SMILES for (6,7-difluoro-1,3-benzodioxol-5-yl)-[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]methanone is O=C(c1cc2c(c(F)c1F)OCO2)N1CC(CN2CCC(c3ccc(F)cc3)CC2)C(c2ccsc2)C1.

What is the InChIKey of (6,7-difluoro-1,3-benzodioxol-5-yl)-[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]methanone?

The InChIKey is PDNREQSEOXLTON-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N2O3S/c29-21-3-1-17(2-4-21)18-5-8-32(9-6-18)12-20-13-33(14-23(20)19-7-10-37-15-19)28(34)22-11-24-27(36-16-35-24)26(31)25(22)30/h1-4,7,10-11,15,18,20,23H,5-6,8-9,12-14,16H2.

What are the key properties of (6,7-difluoro-1,3-benzodioxol-5-yl)-[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]methanone?

(6,7-difluoro-1,3-benzodioxol-5-yl)-[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]methanone has a molecular weight of 528.60 g/mol, XLogP of 5.63, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6,7-difluoro-1,3-benzodioxol-5-yl)-[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]methanone is sourced from PubChem (CID 18364753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).