N-[2-[[4-cyano-4-(2-fluorophenyl)cyclohexyl]amino]ethyl]-4-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidine-3-carboxamide

C25H25F3N4O3 — CID 18789790

About N-[2-[[4-cyano-4-(2-fluorophenyl)cyclohexyl]amino]ethyl]-4-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidine-3-carboxamide

N-[2-[[4-cyano-4-(2-fluorophenyl)cyclohexyl]amino]ethyl]-4-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidine-3-carboxamide (PubChem CID 18789790) has the molecular formula C25H25F3N4O3 and a molecular weight of 486.49 g/mol. Its IUPAC name is N-[2-[[4-cyano-4-(2-fluorophenyl)cyclohexyl]amino]ethyl]-4-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-[[4-cyano-4-(2-fluorophenyl)cyclohexyl]amino]ethyl]-4-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidine-3-carboxamide
• PubChem CID: 18789790
• Molecular Formula: C25H25F3N4O3
• Molecular Weight: 486.49 g/mol
• Exact Mass: 486.19
• IUPAC Name: N-[2-[[4-cyano-4-(2-fluorophenyl)cyclohexyl]amino]ethyl]-4-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidine-3-carboxamide
• SMILES: N#CC1(c2ccccc2F)CCC(NCCNC(=O)N2C(=O)OCC2c2ccc(F)c(F)c2)CC1
• InChI: InChI=1S/C25H25F3N4O3/c26-19-4-2-1-3-18(19)25(15-29)9-7-17(8-10-25)30-11-12-31-23(33)32-22(14-35-24(32)34)16-5-6-20(27)21(28)13-16/h1-6,13,17,22,30H,7-12,14H2,(H,31,33)
• InChIKey: XYXRGYNVPWJADQ-UHFFFAOYSA-N
• XLogP: 4.30
• TPSA: 94.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.49
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-cyano-4-(2-fluorophenyl)cyclohexyl]amino]ethyl]-4-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidine-3-carboxamide?

The IUPAC name of N-[2-[[4-cyano-4-(2-fluorophenyl)cyclohexyl]amino]ethyl]-4-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidine-3-carboxamide (CID 18789790) is N-[2-[[4-cyano-4-(2-fluorophenyl)cyclohexyl]amino]ethyl]-4-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidine-3-carboxamide.

What is the SMILES notation for N-[2-[[4-cyano-4-(2-fluorophenyl)cyclohexyl]amino]ethyl]-4-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidine-3-carboxamide?

The canonical SMILES for N-[2-[[4-cyano-4-(2-fluorophenyl)cyclohexyl]amino]ethyl]-4-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidine-3-carboxamide is N#CC1(c2ccccc2F)CCC(NCCNC(=O)N2C(=O)OCC2c2ccc(F)c(F)c2)CC1.

What is the InChIKey of N-[2-[[4-cyano-4-(2-fluorophenyl)cyclohexyl]amino]ethyl]-4-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidine-3-carboxamide?

The InChIKey is XYXRGYNVPWJADQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N4O3/c26-19-4-2-1-3-18(19)25(15-29)9-7-17(8-10-25)30-11-12-31-23(33)32-22(14-35-24(32)34)16-5-6-20(27)21(28)13-16/h1-6,13,17,22,30H,7-12,14H2,(H,31,33).

What are the key properties of N-[2-[[4-cyano-4-(2-fluorophenyl)cyclohexyl]amino]ethyl]-4-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidine-3-carboxamide?

N-[2-[[4-cyano-4-(2-fluorophenyl)cyclohexyl]amino]ethyl]-4-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidine-3-carboxamide has a molecular weight of 486.49 g/mol, XLogP of 4.30, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[4-cyano-4-(2-fluorophenyl)cyclohexyl]amino]ethyl]-4-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidine-3-carboxamide is sourced from PubChem (CID 18789790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).