4-(3,4-difluorophenyl)-2-oxo-N-[2-[[1-[2-(2,2,2-trifluoroethoxy)phenyl]piperidin-4-yl]amino]ethyl]-1,3-oxazolidine-3-carboxamide

C25H27F5N4O4 — CID 18726984

About 4-(3,4-difluorophenyl)-2-oxo-N-[2-[[1-[2-(2,2,2-trifluoroethoxy)phenyl]piperidin-4-yl]amino]ethyl]-1,3-oxazolidine-3-carboxamide

4-(3,4-difluorophenyl)-2-oxo-N-[2-[[1-[2-(2,2,2-trifluoroethoxy)phenyl]piperidin-4-yl]amino]ethyl]-1,3-oxazolidine-3-carboxamide (PubChem CID 18726984) has the molecular formula C25H27F5N4O4 and a molecular weight of 542.51 g/mol. Its IUPAC name is 4-(3,4-difluorophenyl)-2-oxo-N-[2-[[1-[2-(2,2,2-trifluoroethoxy)phenyl]piperidin-4-yl]amino]ethyl]-1,3-oxazolidine-3-carboxamide.

Molecular Properties

• Compound Name: 4-(3,4-difluorophenyl)-2-oxo-N-[2-[[1-[2-(2,2,2-trifluoroethoxy)phenyl]piperidin-4-yl]amino]ethyl]-1,3-oxazolidine-3-carboxamide
• PubChem CID: 18726984
• Molecular Formula: C25H27F5N4O4
• Molecular Weight: 542.51 g/mol
• Exact Mass: 542.20
• IUPAC Name: 4-(3,4-difluorophenyl)-2-oxo-N-[2-[[1-[2-(2,2,2-trifluoroethoxy)phenyl]piperidin-4-yl]amino]ethyl]-1,3-oxazolidine-3-carboxamide
• SMILES: O=C(NCCNC1CCN(c2ccccc2OCC(F)(F)F)CC1)N1C(=O)OCC1c1ccc(F)c(F)c1
• InChI: InChI=1S/C25H27F5N4O4/c26-18-6-5-16(13-19(18)27)21-14-37-24(36)34(21)23(35)32-10-9-31-17-7-11-33(12-8-17)20-3-1-2-4-22(20)38-15-25(28,29)30/h1-6,13,17,21,31H,7-12,14-15H2,(H,32,35)
• InChIKey: QKVHTNKCJAGCIE-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 83.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.51
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	2
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 4-(3,4-difluorophenyl)-2-oxo-N-[2-[[1-[2-(2,2,2-trifluoroethoxy)phenyl]piperidin-4-yl]amino]ethyl]-1,3-oxazolidine-3-carboxamide?

The IUPAC name of 4-(3,4-difluorophenyl)-2-oxo-N-[2-[[1-[2-(2,2,2-trifluoroethoxy)phenyl]piperidin-4-yl]amino]ethyl]-1,3-oxazolidine-3-carboxamide (CID 18726984) is 4-(3,4-difluorophenyl)-2-oxo-N-[2-[[1-[2-(2,2,2-trifluoroethoxy)phenyl]piperidin-4-yl]amino]ethyl]-1,3-oxazolidine-3-carboxamide.

What is the SMILES notation for 4-(3,4-difluorophenyl)-2-oxo-N-[2-[[1-[2-(2,2,2-trifluoroethoxy)phenyl]piperidin-4-yl]amino]ethyl]-1,3-oxazolidine-3-carboxamide?

The canonical SMILES for 4-(3,4-difluorophenyl)-2-oxo-N-[2-[[1-[2-(2,2,2-trifluoroethoxy)phenyl]piperidin-4-yl]amino]ethyl]-1,3-oxazolidine-3-carboxamide is O=C(NCCNC1CCN(c2ccccc2OCC(F)(F)F)CC1)N1C(=O)OCC1c1ccc(F)c(F)c1.

What is the InChIKey of 4-(3,4-difluorophenyl)-2-oxo-N-[2-[[1-[2-(2,2,2-trifluoroethoxy)phenyl]piperidin-4-yl]amino]ethyl]-1,3-oxazolidine-3-carboxamide?

The InChIKey is QKVHTNKCJAGCIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F5N4O4/c26-18-6-5-16(13-19(18)27)21-14-37-24(36)34(21)23(35)32-10-9-31-17-7-11-33(12-8-17)20-3-1-2-4-22(20)38-15-25(28,29)30/h1-6,13,17,21,31H,7-12,14-15H2,(H,32,35).

What are the key properties of 4-(3,4-difluorophenyl)-2-oxo-N-[2-[[1-[2-(2,2,2-trifluoroethoxy)phenyl]piperidin-4-yl]amino]ethyl]-1,3-oxazolidine-3-carboxamide?

4-(3,4-difluorophenyl)-2-oxo-N-[2-[[1-[2-(2,2,2-trifluoroethoxy)phenyl]piperidin-4-yl]amino]ethyl]-1,3-oxazolidine-3-carboxamide has a molecular weight of 542.51 g/mol, XLogP of 4.37, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3,4-difluorophenyl)-2-oxo-N-[2-[[1-[2-(2,2,2-trifluoroethoxy)phenyl]piperidin-4-yl]amino]ethyl]-1,3-oxazolidine-3-carboxamide is sourced from PubChem (CID 18726984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).