N-[3-[4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide

C27H30F4N4O4 — CID 23447889

About N-[3-[4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide

N-[3-[4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide (PubChem CID 23447889) has the molecular formula C27H30F4N4O4 and a molecular weight of 550.55 g/mol. Its IUPAC name is N-[3-[4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[3-[4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide
• PubChem CID: 23447889
• Molecular Formula: C27H30F4N4O4
• Molecular Weight: 550.55 g/mol
• Exact Mass: 550.22
• IUPAC Name: N-[3-[4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide
• SMILES: COc1ccc(-c2noc(C)c2C(=O)NCCCN2CCN(c3ccc(F)cc3OCC(F)(F)F)CC2)cc1
• InChI: InChI=1S/C27H30F4N4O4/c1-18-24(25(33-39-18)19-4-7-21(37-2)8-5-19)26(36)32-10-3-11-34-12-14-35(15-13-34)22-9-6-20(28)16-23(22)38-17-27(29,30)31/h4-9,16H,3,10-15,17H2,1-2H3,(H,32,36)
• InChIKey: MMFJFYYIUNEAGM-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 80.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.55
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide?

The IUPAC name of N-[3-[4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide (CID 23447889) is N-[3-[4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide.

What is the SMILES notation for N-[3-[4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide?

The canonical SMILES for N-[3-[4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide is COc1ccc(-c2noc(C)c2C(=O)NCCCN2CCN(c3ccc(F)cc3OCC(F)(F)F)CC2)cc1.

What is the InChIKey of N-[3-[4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide?

The InChIKey is MMFJFYYIUNEAGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F4N4O4/c1-18-24(25(33-39-18)19-4-7-21(37-2)8-5-19)26(36)32-10-3-11-34-12-14-35(15-13-34)22-9-6-20(28)16-23(22)38-17-27(29,30)31/h4-9,16H,3,10-15,17H2,1-2H3,(H,32,36).

What are the key properties of N-[3-[4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide?

N-[3-[4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide has a molecular weight of 550.55 g/mol, XLogP of 4.68, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 23447889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).