1-[3-(2-chloro-4-fluorophenyl)-4-fluorophenyl]-4-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]pyrrolidin-2-one

C24H21ClF2N4O2S — CID 122654113

About 1-[3-(2-chloro-4-fluorophenyl)-4-fluorophenyl]-4-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]pyrrolidin-2-one

1-[3-(2-chloro-4-fluorophenyl)-4-fluorophenyl]-4-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]pyrrolidin-2-one (PubChem CID 122654113) has the molecular formula C24H21ClF2N4O2S and a molecular weight of 502.97 g/mol. Its IUPAC name is 1-[3-(2-chloro-4-fluorophenyl)-4-fluorophenyl]-4-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 1-[3-(2-chloro-4-fluorophenyl)-4-fluorophenyl]-4-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]pyrrolidin-2-one
• PubChem CID: 122654113
• Molecular Formula: C24H21ClF2N4O2S
• Molecular Weight: 502.97 g/mol
• Exact Mass: 502.10
• IUPAC Name: 1-[3-(2-chloro-4-fluorophenyl)-4-fluorophenyl]-4-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]pyrrolidin-2-one
• SMILES: O=C(c1nccs1)N1CCN(C2CC(=O)N(c3ccc(F)c(-c4ccc(F)cc4Cl)c3)C2)CC1
• InChI: InChI=1S/C24H21ClF2N4O2S/c25-20-11-15(26)1-3-18(20)19-12-16(2-4-21(19)27)31-14-17(13-22(31)32)29-6-8-30(9-7-29)24(33)23-28-5-10-34-23/h1-5,10-12,17H,6-9,13-14H2
• InChIKey: FDUAPXVQIQRACB-UHFFFAOYSA-N
• XLogP: 4.30
• TPSA: 56.75 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.97
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-chloro-4-fluorophenyl)-4-fluorophenyl]-4-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]pyrrolidin-2-one?

The IUPAC name of 1-[3-(2-chloro-4-fluorophenyl)-4-fluorophenyl]-4-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]pyrrolidin-2-one (CID 122654113) is 1-[3-(2-chloro-4-fluorophenyl)-4-fluorophenyl]-4-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]pyrrolidin-2-one.

What is the SMILES notation for 1-[3-(2-chloro-4-fluorophenyl)-4-fluorophenyl]-4-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]pyrrolidin-2-one?

The canonical SMILES for 1-[3-(2-chloro-4-fluorophenyl)-4-fluorophenyl]-4-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]pyrrolidin-2-one is O=C(c1nccs1)N1CCN(C2CC(=O)N(c3ccc(F)c(-c4ccc(F)cc4Cl)c3)C2)CC1.

What is the InChIKey of 1-[3-(2-chloro-4-fluorophenyl)-4-fluorophenyl]-4-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]pyrrolidin-2-one?

The InChIKey is FDUAPXVQIQRACB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClF2N4O2S/c25-20-11-15(26)1-3-18(20)19-12-16(2-4-21(19)27)31-14-17(13-22(31)32)29-6-8-30(9-7-29)24(33)23-28-5-10-34-23/h1-5,10-12,17H,6-9,13-14H2.

What are the key properties of 1-[3-(2-chloro-4-fluorophenyl)-4-fluorophenyl]-4-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]pyrrolidin-2-one?

1-[3-(2-chloro-4-fluorophenyl)-4-fluorophenyl]-4-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]pyrrolidin-2-one has a molecular weight of 502.97 g/mol, XLogP of 4.30, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(2-chloro-4-fluorophenyl)-4-fluorophenyl]-4-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]pyrrolidin-2-one is sourced from PubChem (CID 122654113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).