[4-(3-chlorophenyl)piperazin-1-yl]-[4-(4-fluorophenyl)-2-(2,3,4-trifluorophenyl)-1,3-oxazol-5-yl]methanone

C26H18ClF4N3O2 — CID 142714502

About [4-(3-chlorophenyl)piperazin-1-yl]-[4-(4-fluorophenyl)-2-(2,3,4-trifluorophenyl)-1,3-oxazol-5-yl]methanone

[4-(3-chlorophenyl)piperazin-1-yl]-[4-(4-fluorophenyl)-2-(2,3,4-trifluorophenyl)-1,3-oxazol-5-yl]methanone (PubChem CID 142714502) has the molecular formula C26H18ClF4N3O2 and a molecular weight of 515.89 g/mol. Its IUPAC name is [4-(3-chlorophenyl)piperazin-1-yl]-[4-(4-fluorophenyl)-2-(2,3,4-trifluorophenyl)-1,3-oxazol-5-yl]methanone.

Molecular Properties

• Compound Name: [4-(3-chlorophenyl)piperazin-1-yl]-[4-(4-fluorophenyl)-2-(2,3,4-trifluorophenyl)-1,3-oxazol-5-yl]methanone
• PubChem CID: 142714502
• Molecular Formula: C26H18ClF4N3O2
• Molecular Weight: 515.89 g/mol
• Exact Mass: 515.10
• IUPAC Name: [4-(3-chlorophenyl)piperazin-1-yl]-[4-(4-fluorophenyl)-2-(2,3,4-trifluorophenyl)-1,3-oxazol-5-yl]methanone
• SMILES: O=C(c1oc(-c2ccc(F)c(F)c2F)nc1-c1ccc(F)cc1)N1CCN(c2cccc(Cl)c2)CC1
• InChI: InChI=1S/C26H18ClF4N3O2/c27-16-2-1-3-18(14-16)33-10-12-34(13-11-33)26(35)24-23(15-4-6-17(28)7-5-15)32-25(36-24)19-8-9-20(29)22(31)21(19)30/h1-9,14H,10-13H2
• InChIKey: HTZGSNGSDNNCHB-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 49.58 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.89
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-(3-chlorophenyl)piperazin-1-yl]-[4-(4-fluorophenyl)-2-(2,3,4-trifluorophenyl)-1,3-oxazol-5-yl]methanone?

The IUPAC name of [4-(3-chlorophenyl)piperazin-1-yl]-[4-(4-fluorophenyl)-2-(2,3,4-trifluorophenyl)-1,3-oxazol-5-yl]methanone (CID 142714502) is [4-(3-chlorophenyl)piperazin-1-yl]-[4-(4-fluorophenyl)-2-(2,3,4-trifluorophenyl)-1,3-oxazol-5-yl]methanone.

What is the SMILES notation for [4-(3-chlorophenyl)piperazin-1-yl]-[4-(4-fluorophenyl)-2-(2,3,4-trifluorophenyl)-1,3-oxazol-5-yl]methanone?

The canonical SMILES for [4-(3-chlorophenyl)piperazin-1-yl]-[4-(4-fluorophenyl)-2-(2,3,4-trifluorophenyl)-1,3-oxazol-5-yl]methanone is O=C(c1oc(-c2ccc(F)c(F)c2F)nc1-c1ccc(F)cc1)N1CCN(c2cccc(Cl)c2)CC1.

What is the InChIKey of [4-(3-chlorophenyl)piperazin-1-yl]-[4-(4-fluorophenyl)-2-(2,3,4-trifluorophenyl)-1,3-oxazol-5-yl]methanone?

The InChIKey is HTZGSNGSDNNCHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18ClF4N3O2/c27-16-2-1-3-18(14-16)33-10-12-34(13-11-33)26(35)24-23(15-4-6-17(28)7-5-15)32-25(36-24)19-8-9-20(29)22(31)21(19)30/h1-9,14H,10-13H2.

What are the key properties of [4-(3-chlorophenyl)piperazin-1-yl]-[4-(4-fluorophenyl)-2-(2,3,4-trifluorophenyl)-1,3-oxazol-5-yl]methanone?

[4-(3-chlorophenyl)piperazin-1-yl]-[4-(4-fluorophenyl)-2-(2,3,4-trifluorophenyl)-1,3-oxazol-5-yl]methanone has a molecular weight of 515.89 g/mol, XLogP of 6.18, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(3-chlorophenyl)piperazin-1-yl]-[4-(4-fluorophenyl)-2-(2,3,4-trifluorophenyl)-1,3-oxazol-5-yl]methanone is sourced from PubChem (CID 142714502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).