3-[(3R)-1-[3-(4-fluorophenoxy)propyl]pyrrolidin-3-yl]-N,N-dimethyl-1-benzothiophene-2-carboxamide

C24H27FN2O2S — CID 95812788

About 3-[(3R)-1-[3-(4-fluorophenoxy)propyl]pyrrolidin-3-yl]-N,N-dimethyl-1-benzothiophene-2-carboxamide

3-[(3R)-1-[3-(4-fluorophenoxy)propyl]pyrrolidin-3-yl]-N,N-dimethyl-1-benzothiophene-2-carboxamide (PubChem CID 95812788) has the molecular formula C24H27FN2O2S and a molecular weight of 426.56 g/mol. Its IUPAC name is 3-[(3R)-1-[3-(4-fluorophenoxy)propyl]pyrrolidin-3-yl]-N,N-dimethyl-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: 3-[(3R)-1-[3-(4-fluorophenoxy)propyl]pyrrolidin-3-yl]-N,N-dimethyl-1-benzothiophene-2-carboxamide
• PubChem CID: 95812788
• Molecular Formula: C24H27FN2O2S
• Molecular Weight: 426.56 g/mol
• Exact Mass: 426.18
• IUPAC Name: 3-[(3R)-1-[3-(4-fluorophenoxy)propyl]pyrrolidin-3-yl]-N,N-dimethyl-1-benzothiophene-2-carboxamide
• SMILES: CN(C)C(=O)c1sc2ccccc2c1[C@H]1CCN(CCCOc2ccc(F)cc2)C1
• InChI: InChI=1S/C24H27FN2O2S/c1-26(2)24(28)23-22(20-6-3-4-7-21(20)30-23)17-12-14-27(16-17)13-5-15-29-19-10-8-18(25)9-11-19/h3-4,6-11,17H,5,12-16H2,1-2H3/t17-/m0/s1
• InChIKey: YEXSEJQXOFPYMZ-KRWDZBQOSA-N
• XLogP: 5.00
• TPSA: 32.78 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	426.56
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-1-[3-(4-fluorophenoxy)propyl]pyrrolidin-3-yl]-N,N-dimethyl-1-benzothiophene-2-carboxamide?

The IUPAC name of 3-[(3R)-1-[3-(4-fluorophenoxy)propyl]pyrrolidin-3-yl]-N,N-dimethyl-1-benzothiophene-2-carboxamide (CID 95812788) is 3-[(3R)-1-[3-(4-fluorophenoxy)propyl]pyrrolidin-3-yl]-N,N-dimethyl-1-benzothiophene-2-carboxamide.

What is the SMILES notation for 3-[(3R)-1-[3-(4-fluorophenoxy)propyl]pyrrolidin-3-yl]-N,N-dimethyl-1-benzothiophene-2-carboxamide?

The canonical SMILES for 3-[(3R)-1-[3-(4-fluorophenoxy)propyl]pyrrolidin-3-yl]-N,N-dimethyl-1-benzothiophene-2-carboxamide is CN(C)C(=O)c1sc2ccccc2c1[C@H]1CCN(CCCOc2ccc(F)cc2)C1.

What is the InChIKey of 3-[(3R)-1-[3-(4-fluorophenoxy)propyl]pyrrolidin-3-yl]-N,N-dimethyl-1-benzothiophene-2-carboxamide?

The InChIKey is YEXSEJQXOFPYMZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H27FN2O2S/c1-26(2)24(28)23-22(20-6-3-4-7-21(20)30-23)17-12-14-27(16-17)13-5-15-29-19-10-8-18(25)9-11-19/h3-4,6-11,17H,5,12-16H2,1-2H3/t17-/m0/s1.

What are the key properties of 3-[(3R)-1-[3-(4-fluorophenoxy)propyl]pyrrolidin-3-yl]-N,N-dimethyl-1-benzothiophene-2-carboxamide?

3-[(3R)-1-[3-(4-fluorophenoxy)propyl]pyrrolidin-3-yl]-N,N-dimethyl-1-benzothiophene-2-carboxamide has a molecular weight of 426.56 g/mol, XLogP of 5.00, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3R)-1-[3-(4-fluorophenoxy)propyl]pyrrolidin-3-yl]-N,N-dimethyl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 95812788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).