4-(3,4-difluorophenyl)-5-(hydroxymethyl)-2-oxo-N-[1-(1-phenylpiperidin-4-yl)pyrrolidin-3-yl]-1,3-oxazolidine-3-carboxamide;ethane

C28H36F2N4O4 — CID 54120926

About 4-(3,4-difluorophenyl)-5-(hydroxymethyl)-2-oxo-N-[1-(1-phenylpiperidin-4-yl)pyrrolidin-3-yl]-1,3-oxazolidine-3-carboxamide;ethane

4-(3,4-difluorophenyl)-5-(hydroxymethyl)-2-oxo-N-[1-(1-phenylpiperidin-4-yl)pyrrolidin-3-yl]-1,3-oxazolidine-3-carboxamide;ethane (PubChem CID 54120926) has the molecular formula C28H36F2N4O4 and a molecular weight of 530.62 g/mol. Its IUPAC name is 4-(3,4-difluorophenyl)-5-(hydroxymethyl)-2-oxo-N-[1-(1-phenylpiperidin-4-yl)pyrrolidin-3-yl]-1,3-oxazolidine-3-carboxamide;ethane.

Molecular Properties

• Compound Name: 4-(3,4-difluorophenyl)-5-(hydroxymethyl)-2-oxo-N-[1-(1-phenylpiperidin-4-yl)pyrrolidin-3-yl]-1,3-oxazolidine-3-carboxamide;ethane
• PubChem CID: 54120926
• Molecular Formula: C28H36F2N4O4
• Molecular Weight: 530.62 g/mol
• Exact Mass: 530.27
• IUPAC Name: 4-(3,4-difluorophenyl)-5-(hydroxymethyl)-2-oxo-N-[1-(1-phenylpiperidin-4-yl)pyrrolidin-3-yl]-1,3-oxazolidine-3-carboxamide;ethane
• SMILES: CC.O=C(NC1CCN(C2CCN(c3ccccc3)CC2)C1)N1C(=O)OC(CO)C1c1ccc(F)c(F)c1
• InChI: InChI=1S/C26H30F2N4O4.C2H6/c27-21-7-6-17(14-22(21)28)24-23(16-33)36-26(35)32(24)25(34)29-18-8-11-31(15-18)20-9-12-30(13-10-20)19-4-2-1-3-5-19;1-2/h1-7,14,18,20,23-24,33H,8-13,15-16H2,(H,29,34);1-2H3
• InChIKey: NNQIGFLPJPSQRP-UHFFFAOYSA-N
• XLogP: 4.30
• TPSA: 85.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.62
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-difluorophenyl)-5-(hydroxymethyl)-2-oxo-N-[1-(1-phenylpiperidin-4-yl)pyrrolidin-3-yl]-1,3-oxazolidine-3-carboxamide;ethane?

The IUPAC name of 4-(3,4-difluorophenyl)-5-(hydroxymethyl)-2-oxo-N-[1-(1-phenylpiperidin-4-yl)pyrrolidin-3-yl]-1,3-oxazolidine-3-carboxamide;ethane (CID 54120926) is 4-(3,4-difluorophenyl)-5-(hydroxymethyl)-2-oxo-N-[1-(1-phenylpiperidin-4-yl)pyrrolidin-3-yl]-1,3-oxazolidine-3-carboxamide;ethane.

What is the SMILES notation for 4-(3,4-difluorophenyl)-5-(hydroxymethyl)-2-oxo-N-[1-(1-phenylpiperidin-4-yl)pyrrolidin-3-yl]-1,3-oxazolidine-3-carboxamide;ethane?

The canonical SMILES for 4-(3,4-difluorophenyl)-5-(hydroxymethyl)-2-oxo-N-[1-(1-phenylpiperidin-4-yl)pyrrolidin-3-yl]-1,3-oxazolidine-3-carboxamide;ethane is CC.O=C(NC1CCN(C2CCN(c3ccccc3)CC2)C1)N1C(=O)OC(CO)C1c1ccc(F)c(F)c1.

What is the InChIKey of 4-(3,4-difluorophenyl)-5-(hydroxymethyl)-2-oxo-N-[1-(1-phenylpiperidin-4-yl)pyrrolidin-3-yl]-1,3-oxazolidine-3-carboxamide;ethane?

The InChIKey is NNQIGFLPJPSQRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F2N4O4.C2H6/c27-21-7-6-17(14-22(21)28)24-23(16-33)36-26(35)32(24)25(34)29-18-8-11-31(15-18)20-9-12-30(13-10-20)19-4-2-1-3-5-19;1-2/h1-7,14,18,20,23-24,33H,8-13,15-16H2,(H,29,34);1-2H3.

What are the key properties of 4-(3,4-difluorophenyl)-5-(hydroxymethyl)-2-oxo-N-[1-(1-phenylpiperidin-4-yl)pyrrolidin-3-yl]-1,3-oxazolidine-3-carboxamide;ethane?

4-(3,4-difluorophenyl)-5-(hydroxymethyl)-2-oxo-N-[1-(1-phenylpiperidin-4-yl)pyrrolidin-3-yl]-1,3-oxazolidine-3-carboxamide;ethane has a molecular weight of 530.62 g/mol, XLogP of 4.30, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3,4-difluorophenyl)-5-(hydroxymethyl)-2-oxo-N-[1-(1-phenylpiperidin-4-yl)pyrrolidin-3-yl]-1,3-oxazolidine-3-carboxamide;ethane is sourced from PubChem (CID 54120926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).