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

C27H26F3N5OS — CID 67309674

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

4-[4-[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]benzonitrile (PubChem CID 67309674) has the molecular formula C27H26F3N5OS and a molecular weight of 525.60 g/mol. Its IUPAC name is 4-[4-[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[4-[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]benzonitrile
• PubChem CID: 67309674
• Molecular Formula: C27H26F3N5OS
• Molecular Weight: 525.60 g/mol
• Exact Mass: 525.18
• IUPAC Name: 4-[4-[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]benzonitrile
• SMILES: N#Cc1ccc(N2CCC(c3nc(C(=O)N4CCN(c5cccc(C(F)(F)F)c5)CC4)cs3)CC2)cc1
• InChI: InChI=1S/C27H26F3N5OS/c28-27(29,30)21-2-1-3-23(16-21)34-12-14-35(15-13-34)26(36)24-18-37-25(32-24)20-8-10-33(11-9-20)22-6-4-19(17-31)5-7-22/h1-7,16,18,20H,8-15H2
• InChIKey: SJRAIXYILJRXSP-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 63.47 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.60
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-[4-[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]benzonitrile (CID 67309674) is 4-[4-[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]benzonitrile.

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

The canonical SMILES for 4-[4-[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]benzonitrile is N#Cc1ccc(N2CCC(c3nc(C(=O)N4CCN(c5cccc(C(F)(F)F)c5)CC4)cs3)CC2)cc1.

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

The InChIKey is SJRAIXYILJRXSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N5OS/c28-27(29,30)21-2-1-3-23(16-21)34-12-14-35(15-13-34)26(36)24-18-37-25(32-24)20-8-10-33(11-9-20)22-6-4-19(17-31)5-7-22/h1-7,16,18,20H,8-15H2.

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

4-[4-[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]benzonitrile has a molecular weight of 525.60 g/mol, XLogP of 5.38, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]benzonitrile is sourced from PubChem (CID 67309674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).