4-(3,4-difluorophenyl)-N-[2-[(4-methylsulfonyl-4-phenylcyclohexyl)amino]ethyl]-2-oxo-1,3-oxazolidine-3-carboxamide

C25H29F2N3O5S — CID 18789781

About 4-(3,4-difluorophenyl)-N-[2-[(4-methylsulfonyl-4-phenylcyclohexyl)amino]ethyl]-2-oxo-1,3-oxazolidine-3-carboxamide

4-(3,4-difluorophenyl)-N-[2-[(4-methylsulfonyl-4-phenylcyclohexyl)amino]ethyl]-2-oxo-1,3-oxazolidine-3-carboxamide (PubChem CID 18789781) has the molecular formula C25H29F2N3O5S and a molecular weight of 521.59 g/mol. Its IUPAC name is 4-(3,4-difluorophenyl)-N-[2-[(4-methylsulfonyl-4-phenylcyclohexyl)amino]ethyl]-2-oxo-1,3-oxazolidine-3-carboxamide.

Molecular Properties

• Compound Name: 4-(3,4-difluorophenyl)-N-[2-[(4-methylsulfonyl-4-phenylcyclohexyl)amino]ethyl]-2-oxo-1,3-oxazolidine-3-carboxamide
• PubChem CID: 18789781
• Molecular Formula: C25H29F2N3O5S
• Molecular Weight: 521.59 g/mol
• Exact Mass: 521.18
• IUPAC Name: 4-(3,4-difluorophenyl)-N-[2-[(4-methylsulfonyl-4-phenylcyclohexyl)amino]ethyl]-2-oxo-1,3-oxazolidine-3-carboxamide
• SMILES: CS(=O)(=O)C1(c2ccccc2)CCC(NCCNC(=O)N2C(=O)OCC2c2ccc(F)c(F)c2)CC1
• InChI: InChI=1S/C25H29F2N3O5S/c1-36(33,34)25(18-5-3-2-4-6-18)11-9-19(10-12-25)28-13-14-29-23(31)30-22(16-35-24(30)32)17-7-8-20(26)21(27)15-17/h2-8,15,19,22,28H,9-14,16H2,1H3,(H,29,31)
• InChIKey: PJXYPBFNQDDQEI-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 104.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.59
LogP ≤ 5	3.64
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)-N-[2-[(4-methylsulfonyl-4-phenylcyclohexyl)amino]ethyl]-2-oxo-1,3-oxazolidine-3-carboxamide?

The IUPAC name of 4-(3,4-difluorophenyl)-N-[2-[(4-methylsulfonyl-4-phenylcyclohexyl)amino]ethyl]-2-oxo-1,3-oxazolidine-3-carboxamide (CID 18789781) is 4-(3,4-difluorophenyl)-N-[2-[(4-methylsulfonyl-4-phenylcyclohexyl)amino]ethyl]-2-oxo-1,3-oxazolidine-3-carboxamide.

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

The canonical SMILES for 4-(3,4-difluorophenyl)-N-[2-[(4-methylsulfonyl-4-phenylcyclohexyl)amino]ethyl]-2-oxo-1,3-oxazolidine-3-carboxamide is CS(=O)(=O)C1(c2ccccc2)CCC(NCCNC(=O)N2C(=O)OCC2c2ccc(F)c(F)c2)CC1.

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

The InChIKey is PJXYPBFNQDDQEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F2N3O5S/c1-36(33,34)25(18-5-3-2-4-6-18)11-9-19(10-12-25)28-13-14-29-23(31)30-22(16-35-24(30)32)17-7-8-20(26)21(27)15-17/h2-8,15,19,22,28H,9-14,16H2,1H3,(H,29,31).

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

4-(3,4-difluorophenyl)-N-[2-[(4-methylsulfonyl-4-phenylcyclohexyl)amino]ethyl]-2-oxo-1,3-oxazolidine-3-carboxamide has a molecular weight of 521.59 g/mol, XLogP of 3.64, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3,4-difluorophenyl)-N-[2-[(4-methylsulfonyl-4-phenylcyclohexyl)amino]ethyl]-2-oxo-1,3-oxazolidine-3-carboxamide is sourced from PubChem (CID 18789781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).