1-(4-benzylpiperidin-1-yl)-2-[4-[2-[3-(trifluoromethyl)anilino]-1,3-thiazole-4-carbonyl]piperazin-1-yl]ethanone

C29H32F3N5O2S — CID 42876910

About 1-(4-benzylpiperidin-1-yl)-2-[4-[2-[3-(trifluoromethyl)anilino]-1,3-thiazole-4-carbonyl]piperazin-1-yl]ethanone

1-(4-benzylpiperidin-1-yl)-2-[4-[2-[3-(trifluoromethyl)anilino]-1,3-thiazole-4-carbonyl]piperazin-1-yl]ethanone (PubChem CID 42876910) has the molecular formula C29H32F3N5O2S and a molecular weight of 571.67 g/mol. Its IUPAC name is 1-(4-benzylpiperidin-1-yl)-2-[4-[2-[3-(trifluoromethyl)anilino]-1,3-thiazole-4-carbonyl]piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-(4-benzylpiperidin-1-yl)-2-[4-[2-[3-(trifluoromethyl)anilino]-1,3-thiazole-4-carbonyl]piperazin-1-yl]ethanone
• PubChem CID: 42876910
• Molecular Formula: C29H32F3N5O2S
• Molecular Weight: 571.67 g/mol
• Exact Mass: 571.22
• IUPAC Name: 1-(4-benzylpiperidin-1-yl)-2-[4-[2-[3-(trifluoromethyl)anilino]-1,3-thiazole-4-carbonyl]piperazin-1-yl]ethanone
• SMILES: O=C(CN1CCN(C(=O)c2csc(Nc3cccc(C(F)(F)F)c3)n2)CC1)N1CCC(Cc2ccccc2)CC1
• InChI: InChI=1S/C29H32F3N5O2S/c30-29(31,32)23-7-4-8-24(18-23)33-28-34-25(20-40-28)27(39)37-15-13-35(14-16-37)19-26(38)36-11-9-22(10-12-36)17-21-5-2-1-3-6-21/h1-8,18,20,22H,9-17,19H2,(H,33,34)
• InChIKey: RXBNTBBVAVADMN-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 68.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.67
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylpiperidin-1-yl)-2-[4-[2-[3-(trifluoromethyl)anilino]-1,3-thiazole-4-carbonyl]piperazin-1-yl]ethanone?

The IUPAC name of 1-(4-benzylpiperidin-1-yl)-2-[4-[2-[3-(trifluoromethyl)anilino]-1,3-thiazole-4-carbonyl]piperazin-1-yl]ethanone (CID 42876910) is 1-(4-benzylpiperidin-1-yl)-2-[4-[2-[3-(trifluoromethyl)anilino]-1,3-thiazole-4-carbonyl]piperazin-1-yl]ethanone.

What is the SMILES notation for 1-(4-benzylpiperidin-1-yl)-2-[4-[2-[3-(trifluoromethyl)anilino]-1,3-thiazole-4-carbonyl]piperazin-1-yl]ethanone?

The canonical SMILES for 1-(4-benzylpiperidin-1-yl)-2-[4-[2-[3-(trifluoromethyl)anilino]-1,3-thiazole-4-carbonyl]piperazin-1-yl]ethanone is O=C(CN1CCN(C(=O)c2csc(Nc3cccc(C(F)(F)F)c3)n2)CC1)N1CCC(Cc2ccccc2)CC1.

What is the InChIKey of 1-(4-benzylpiperidin-1-yl)-2-[4-[2-[3-(trifluoromethyl)anilino]-1,3-thiazole-4-carbonyl]piperazin-1-yl]ethanone?

The InChIKey is RXBNTBBVAVADMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F3N5O2S/c30-29(31,32)23-7-4-8-24(18-23)33-28-34-25(20-40-28)27(39)37-15-13-35(14-16-37)19-26(38)36-11-9-22(10-12-36)17-21-5-2-1-3-6-21/h1-8,18,20,22H,9-17,19H2,(H,33,34).

What are the key properties of 1-(4-benzylpiperidin-1-yl)-2-[4-[2-[3-(trifluoromethyl)anilino]-1,3-thiazole-4-carbonyl]piperazin-1-yl]ethanone?

1-(4-benzylpiperidin-1-yl)-2-[4-[2-[3-(trifluoromethyl)anilino]-1,3-thiazole-4-carbonyl]piperazin-1-yl]ethanone has a molecular weight of 571.67 g/mol, XLogP of 5.14, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-benzylpiperidin-1-yl)-2-[4-[2-[3-(trifluoromethyl)anilino]-1,3-thiazole-4-carbonyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 42876910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).