N-[4-[4-(2,5-dimethylthiophene-3-carbonyl)-5-(4-fluorophenyl)-1-(2-methoxyacetyl)-2-(piperazine-1-carbonyl)pyrrolidin-3-yl]phenyl]acetamide

C33H37FN4O5S — CID 23852758

About N-[4-[4-(2,5-dimethylthiophene-3-carbonyl)-5-(4-fluorophenyl)-1-(2-methoxyacetyl)-2-(piperazine-1-carbonyl)pyrrolidin-3-yl]phenyl]acetamide

N-[4-[4-(2,5-dimethylthiophene-3-carbonyl)-5-(4-fluorophenyl)-1-(2-methoxyacetyl)-2-(piperazine-1-carbonyl)pyrrolidin-3-yl]phenyl]acetamide (PubChem CID 23852758) has the molecular formula C33H37FN4O5S and a molecular weight of 620.75 g/mol. Its IUPAC name is N-[4-[4-(2,5-dimethylthiophene-3-carbonyl)-5-(4-fluorophenyl)-1-(2-methoxyacetyl)-2-(piperazine-1-carbonyl)pyrrolidin-3-yl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[4-(2,5-dimethylthiophene-3-carbonyl)-5-(4-fluorophenyl)-1-(2-methoxyacetyl)-2-(piperazine-1-carbonyl)pyrrolidin-3-yl]phenyl]acetamide
• PubChem CID: 23852758
• Molecular Formula: C33H37FN4O5S
• Molecular Weight: 620.75 g/mol
• Exact Mass: 620.25
• IUPAC Name: N-[4-[4-(2,5-dimethylthiophene-3-carbonyl)-5-(4-fluorophenyl)-1-(2-methoxyacetyl)-2-(piperazine-1-carbonyl)pyrrolidin-3-yl]phenyl]acetamide
• SMILES: COCC(=O)N1C(C(=O)N2CCNCC2)C(c2ccc(NC(C)=O)cc2)C(C(=O)c2cc(C)sc2C)C1c1ccc(F)cc1
• InChI: InChI=1S/C33H37FN4O5S/c1-19-17-26(20(2)44-19)32(41)29-28(22-7-11-25(12-8-22)36-21(3)39)31(33(42)37-15-13-35-14-16-37)38(27(40)18-43-4)30(29)23-5-9-24(34)10-6-23/h5-12,17,28-31,35H,13-16,18H2,1-4H3,(H,36,39)
• InChIKey: ODOPWKQOCILPTN-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 108.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	620.75
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(2,5-dimethylthiophene-3-carbonyl)-5-(4-fluorophenyl)-1-(2-methoxyacetyl)-2-(piperazine-1-carbonyl)pyrrolidin-3-yl]phenyl]acetamide?

The IUPAC name of N-[4-[4-(2,5-dimethylthiophene-3-carbonyl)-5-(4-fluorophenyl)-1-(2-methoxyacetyl)-2-(piperazine-1-carbonyl)pyrrolidin-3-yl]phenyl]acetamide (CID 23852758) is N-[4-[4-(2,5-dimethylthiophene-3-carbonyl)-5-(4-fluorophenyl)-1-(2-methoxyacetyl)-2-(piperazine-1-carbonyl)pyrrolidin-3-yl]phenyl]acetamide.

What is the SMILES notation for N-[4-[4-(2,5-dimethylthiophene-3-carbonyl)-5-(4-fluorophenyl)-1-(2-methoxyacetyl)-2-(piperazine-1-carbonyl)pyrrolidin-3-yl]phenyl]acetamide?

The canonical SMILES for N-[4-[4-(2,5-dimethylthiophene-3-carbonyl)-5-(4-fluorophenyl)-1-(2-methoxyacetyl)-2-(piperazine-1-carbonyl)pyrrolidin-3-yl]phenyl]acetamide is COCC(=O)N1C(C(=O)N2CCNCC2)C(c2ccc(NC(C)=O)cc2)C(C(=O)c2cc(C)sc2C)C1c1ccc(F)cc1.

What is the InChIKey of N-[4-[4-(2,5-dimethylthiophene-3-carbonyl)-5-(4-fluorophenyl)-1-(2-methoxyacetyl)-2-(piperazine-1-carbonyl)pyrrolidin-3-yl]phenyl]acetamide?

The InChIKey is ODOPWKQOCILPTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37FN4O5S/c1-19-17-26(20(2)44-19)32(41)29-28(22-7-11-25(12-8-22)36-21(3)39)31(33(42)37-15-13-35-14-16-37)38(27(40)18-43-4)30(29)23-5-9-24(34)10-6-23/h5-12,17,28-31,35H,13-16,18H2,1-4H3,(H,36,39).

What are the key properties of N-[4-[4-(2,5-dimethylthiophene-3-carbonyl)-5-(4-fluorophenyl)-1-(2-methoxyacetyl)-2-(piperazine-1-carbonyl)pyrrolidin-3-yl]phenyl]acetamide?

N-[4-[4-(2,5-dimethylthiophene-3-carbonyl)-5-(4-fluorophenyl)-1-(2-methoxyacetyl)-2-(piperazine-1-carbonyl)pyrrolidin-3-yl]phenyl]acetamide has a molecular weight of 620.75 g/mol, XLogP of 4.08, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-(2,5-dimethylthiophene-3-carbonyl)-5-(4-fluorophenyl)-1-(2-methoxyacetyl)-2-(piperazine-1-carbonyl)pyrrolidin-3-yl]phenyl]acetamide is sourced from PubChem (CID 23852758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).