2-phenyl-1-[4-[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone

C28H29F3N4O2S — CID 23113295

About 2-phenyl-1-[4-[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone

2-phenyl-1-[4-[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone (PubChem CID 23113295) has the molecular formula C28H29F3N4O2S and a molecular weight of 542.63 g/mol. Its IUPAC name is 2-phenyl-1-[4-[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-phenyl-1-[4-[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone
• PubChem CID: 23113295
• Molecular Formula: C28H29F3N4O2S
• Molecular Weight: 542.63 g/mol
• Exact Mass: 542.20
• IUPAC Name: 2-phenyl-1-[4-[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone
• SMILES: O=C(Cc1ccccc1)N1CCC(c2nc(C(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)cs2)CC1
• InChI: InChI=1S/C28H29F3N4O2S/c29-28(30,31)22-7-4-8-23(18-22)33-13-15-35(16-14-33)27(37)24-19-38-26(32-24)21-9-11-34(12-10-21)25(36)17-20-5-2-1-3-6-20/h1-8,18-19,21H,9-17H2
• InChIKey: CAQQQAQFYBIIOQ-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 56.75 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.63
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-1-[4-[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone?

The IUPAC name of 2-phenyl-1-[4-[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone (CID 23113295) is 2-phenyl-1-[4-[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone.

What is the SMILES notation for 2-phenyl-1-[4-[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone?

The canonical SMILES for 2-phenyl-1-[4-[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone is O=C(Cc1ccccc1)N1CCC(c2nc(C(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)cs2)CC1.

What is the InChIKey of 2-phenyl-1-[4-[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone?

The InChIKey is CAQQQAQFYBIIOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3N4O2S/c29-28(30,31)22-7-4-8-23(18-22)33-13-15-35(16-14-33)27(37)24-19-38-26(32-24)21-9-11-34(12-10-21)25(36)17-20-5-2-1-3-6-20/h1-8,18-19,21H,9-17H2.

What are the key properties of 2-phenyl-1-[4-[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone?

2-phenyl-1-[4-[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone has a molecular weight of 542.63 g/mol, XLogP of 5.07, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-phenyl-1-[4-[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 23113295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).