3-[3-fluoro-4-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]phenyl]-1-(2-methylimidazo[1,2-a]pyrazin-3-yl)propan-1-one

C27H25F4N5O2 — CID 167644278

About 3-[3-fluoro-4-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]phenyl]-1-(2-methylimidazo[1,2-a]pyrazin-3-yl)propan-1-one

3-[3-fluoro-4-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]phenyl]-1-(2-methylimidazo[1,2-a]pyrazin-3-yl)propan-1-one (PubChem CID 167644278) has the molecular formula C27H25F4N5O2 and a molecular weight of 527.52 g/mol. Its IUPAC name is 3-[3-fluoro-4-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]phenyl]-1-(2-methylimidazo[1,2-a]pyrazin-3-yl)propan-1-one.

Molecular Properties

• Compound Name: 3-[3-fluoro-4-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]phenyl]-1-(2-methylimidazo[1,2-a]pyrazin-3-yl)propan-1-one
• PubChem CID: 167644278
• Molecular Formula: C27H25F4N5O2
• Molecular Weight: 527.52 g/mol
• Exact Mass: 527.19
• IUPAC Name: 3-[3-fluoro-4-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]phenyl]-1-(2-methylimidazo[1,2-a]pyrazin-3-yl)propan-1-one
• SMILES: Cc1nc2cnccn2c1C(=O)CCc1ccc(N2CCN(c3ccc(OC(F)(F)F)cc3)CC2)c(F)c1
• InChI: InChI=1S/C27H25F4N5O2/c1-18-26(36-11-10-32-17-25(36)33-18)24(37)9-3-19-2-8-23(22(28)16-19)35-14-12-34(13-15-35)20-4-6-21(7-5-20)38-27(29,30)31/h2,4-8,10-11,16-17H,3,9,12-15H2,1H3
• InChIKey: PPUPZTAPJLAWBH-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 62.97 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.52
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-4-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]phenyl]-1-(2-methylimidazo[1,2-a]pyrazin-3-yl)propan-1-one?

The IUPAC name of 3-[3-fluoro-4-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]phenyl]-1-(2-methylimidazo[1,2-a]pyrazin-3-yl)propan-1-one (CID 167644278) is 3-[3-fluoro-4-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]phenyl]-1-(2-methylimidazo[1,2-a]pyrazin-3-yl)propan-1-one.

What is the SMILES notation for 3-[3-fluoro-4-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]phenyl]-1-(2-methylimidazo[1,2-a]pyrazin-3-yl)propan-1-one?

The canonical SMILES for 3-[3-fluoro-4-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]phenyl]-1-(2-methylimidazo[1,2-a]pyrazin-3-yl)propan-1-one is Cc1nc2cnccn2c1C(=O)CCc1ccc(N2CCN(c3ccc(OC(F)(F)F)cc3)CC2)c(F)c1.

What is the InChIKey of 3-[3-fluoro-4-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]phenyl]-1-(2-methylimidazo[1,2-a]pyrazin-3-yl)propan-1-one?

The InChIKey is PPUPZTAPJLAWBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F4N5O2/c1-18-26(36-11-10-32-17-25(36)33-18)24(37)9-3-19-2-8-23(22(28)16-19)35-14-12-34(13-15-35)20-4-6-21(7-5-20)38-27(29,30)31/h2,4-8,10-11,16-17H,3,9,12-15H2,1H3.

What are the key properties of 3-[3-fluoro-4-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]phenyl]-1-(2-methylimidazo[1,2-a]pyrazin-3-yl)propan-1-one?

3-[3-fluoro-4-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]phenyl]-1-(2-methylimidazo[1,2-a]pyrazin-3-yl)propan-1-one has a molecular weight of 527.52 g/mol, XLogP of 5.22, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-fluoro-4-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]phenyl]-1-(2-methylimidazo[1,2-a]pyrazin-3-yl)propan-1-one is sourced from PubChem (CID 167644278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).