1-[5-(4,5-dihydro-1,3-oxazol-2-yl)isoindol-2-yl]-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexan-1-one

C28H31F3N4O2 — CID 69143861

About 1-[5-(4,5-dihydro-1,3-oxazol-2-yl)isoindol-2-yl]-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexan-1-one

1-[5-(4,5-dihydro-1,3-oxazol-2-yl)isoindol-2-yl]-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexan-1-one (PubChem CID 69143861) has the molecular formula C28H31F3N4O2 and a molecular weight of 512.58 g/mol. Its IUPAC name is 1-[5-(4,5-dihydro-1,3-oxazol-2-yl)isoindol-2-yl]-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexan-1-one.

Molecular Properties

• Compound Name: 1-[5-(4,5-dihydro-1,3-oxazol-2-yl)isoindol-2-yl]-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexan-1-one
• PubChem CID: 69143861
• Molecular Formula: C28H31F3N4O2
• Molecular Weight: 512.58 g/mol
• Exact Mass: 512.24
• IUPAC Name: 1-[5-(4,5-dihydro-1,3-oxazol-2-yl)isoindol-2-yl]-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexan-1-one
• SMILES: O=C(CCCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1)n1cc2ccc(C3=NCCO3)cc2c1
• InChI: InChI=1S/C28H31F3N4O2/c29-28(30,31)24-5-4-6-25(18-24)34-14-12-33(13-15-34)11-3-1-2-7-26(36)35-19-22-9-8-21(17-23(22)20-35)27-32-10-16-37-27/h4-6,8-9,17-20H,1-3,7,10-16H2
• InChIKey: KEOZRFNHYCJRKS-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 50.07 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.58
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4,5-dihydro-1,3-oxazol-2-yl)isoindol-2-yl]-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexan-1-one?

The IUPAC name of 1-[5-(4,5-dihydro-1,3-oxazol-2-yl)isoindol-2-yl]-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexan-1-one (CID 69143861) is 1-[5-(4,5-dihydro-1,3-oxazol-2-yl)isoindol-2-yl]-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexan-1-one.

What is the SMILES notation for 1-[5-(4,5-dihydro-1,3-oxazol-2-yl)isoindol-2-yl]-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexan-1-one?

The canonical SMILES for 1-[5-(4,5-dihydro-1,3-oxazol-2-yl)isoindol-2-yl]-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexan-1-one is O=C(CCCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1)n1cc2ccc(C3=NCCO3)cc2c1.

What is the InChIKey of 1-[5-(4,5-dihydro-1,3-oxazol-2-yl)isoindol-2-yl]-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexan-1-one?

The InChIKey is KEOZRFNHYCJRKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N4O2/c29-28(30,31)24-5-4-6-25(18-24)34-14-12-33(13-15-34)11-3-1-2-7-26(36)35-19-22-9-8-21(17-23(22)20-35)27-32-10-16-37-27/h4-6,8-9,17-20H,1-3,7,10-16H2.

What are the key properties of 1-[5-(4,5-dihydro-1,3-oxazol-2-yl)isoindol-2-yl]-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexan-1-one?

1-[5-(4,5-dihydro-1,3-oxazol-2-yl)isoindol-2-yl]-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexan-1-one has a molecular weight of 512.58 g/mol, XLogP of 5.46, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-(4,5-dihydro-1,3-oxazol-2-yl)isoindol-2-yl]-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexan-1-one is sourced from PubChem (CID 69143861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).