1-[[4-methyl-2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-1,3-thiazol-5-yl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid

C25H32F3N3O4S — CID 68503480

About 1-[[4-methyl-2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-1,3-thiazol-5-yl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid

1-[[4-methyl-2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-1,3-thiazol-5-yl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid (PubChem CID 68503480) has the molecular formula C25H32F3N3O4S and a molecular weight of 527.61 g/mol. Its IUPAC name is 1-[[4-methyl-2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-1,3-thiazol-5-yl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 1-[[4-methyl-2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-1,3-thiazol-5-yl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid
• PubChem CID: 68503480
• Molecular Formula: C25H32F3N3O4S
• Molecular Weight: 527.61 g/mol
• Exact Mass: 527.21
• IUPAC Name: 1-[[4-methyl-2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-1,3-thiazol-5-yl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid
• SMILES: Cc1nc(-c2ccc(OCCCN3CCCC3C)cc2)sc1CN1CCCC1=O.O=C(O)C(F)(F)F
• InChI: InChI=1S/C23H31N3O2S.C2HF3O2/c1-17-6-3-12-25(17)14-5-15-28-20-10-8-19(9-11-20)23-24-18(2)21(29-23)16-26-13-4-7-22(26)27;3-2(4,5)1(6)7/h8-11,17H,3-7,12-16H2,1-2H3;(H,6,7)
• InChIKey: HGNACRIDGZYDAV-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 82.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.61
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[4-methyl-2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-1,3-thiazol-5-yl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid?

The IUPAC name of 1-[[4-methyl-2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-1,3-thiazol-5-yl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid (CID 68503480) is 1-[[4-methyl-2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-1,3-thiazol-5-yl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 1-[[4-methyl-2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-1,3-thiazol-5-yl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid?

The canonical SMILES for 1-[[4-methyl-2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-1,3-thiazol-5-yl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid is Cc1nc(-c2ccc(OCCCN3CCCC3C)cc2)sc1CN1CCCC1=O.O=C(O)C(F)(F)F.

What is the InChIKey of 1-[[4-methyl-2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-1,3-thiazol-5-yl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid?

The InChIKey is HGNACRIDGZYDAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O2S.C2HF3O2/c1-17-6-3-12-25(17)14-5-15-28-20-10-8-19(9-11-20)23-24-18(2)21(29-23)16-26-13-4-7-22(26)27;3-2(4,5)1(6)7/h8-11,17H,3-7,12-16H2,1-2H3;(H,6,7).

What are the key properties of 1-[[4-methyl-2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-1,3-thiazol-5-yl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid?

1-[[4-methyl-2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-1,3-thiazol-5-yl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 527.61 g/mol, XLogP of 5.13, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-methyl-2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-1,3-thiazol-5-yl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68503480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).