2-[4-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]phenyl]-1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone

C30H32F4N4O3 — CID 58428849

About 2-[4-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]phenyl]-1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone

2-[4-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]phenyl]-1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone (PubChem CID 58428849) has the molecular formula C30H32F4N4O3 and a molecular weight of 572.60 g/mol. Its IUPAC name is 2-[4-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]phenyl]-1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone.

Molecular Properties

• Compound Name: 2-[4-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]phenyl]-1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone
• PubChem CID: 58428849
• Molecular Formula: C30H32F4N4O3
• Molecular Weight: 572.60 g/mol
• Exact Mass: 572.24
• IUPAC Name: 2-[4-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]phenyl]-1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone
• SMILES: CC1CCCN(c2nc(C(F)(F)F)c(C(=O)Cc3ccc(N4CCN(C(=O)Cc5ccccc5F)CC4)cc3)o2)C1
• InChI: InChI=1S/C30H32F4N4O3/c1-20-5-4-12-38(19-20)29-35-28(30(32,33)34)27(41-29)25(39)17-21-8-10-23(11-9-21)36-13-15-37(16-14-36)26(40)18-22-6-2-3-7-24(22)31/h2-3,6-11,20H,4-5,12-19H2,1H3
• InChIKey: CCFJLLJXCDCLHM-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 69.89 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.60
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]phenyl]-1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone?

The IUPAC name of 2-[4-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]phenyl]-1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone (CID 58428849) is 2-[4-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]phenyl]-1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone.

What is the SMILES notation for 2-[4-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]phenyl]-1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone?

The canonical SMILES for 2-[4-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]phenyl]-1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone is CC1CCCN(c2nc(C(F)(F)F)c(C(=O)Cc3ccc(N4CCN(C(=O)Cc5ccccc5F)CC4)cc3)o2)C1.

What is the InChIKey of 2-[4-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]phenyl]-1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone?

The InChIKey is CCFJLLJXCDCLHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F4N4O3/c1-20-5-4-12-38(19-20)29-35-28(30(32,33)34)27(41-29)25(39)17-21-8-10-23(11-9-21)36-13-15-37(16-14-36)26(40)18-22-6-2-3-7-24(22)31/h2-3,6-11,20H,4-5,12-19H2,1H3.

What are the key properties of 2-[4-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]phenyl]-1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone?

2-[4-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]phenyl]-1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone has a molecular weight of 572.60 g/mol, XLogP of 5.39, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]phenyl]-1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone is sourced from PubChem (CID 58428849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).