methyl 4-[2-[[4-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidine-3-carbonyl]amino]ethylamino]-1-phenylcyclohexane-1-carboxylate

C26H29F2N3O5 — CID 54253775

About methyl 4-[2-[[4-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidine-3-carbonyl]amino]ethylamino]-1-phenylcyclohexane-1-carboxylate

methyl 4-[2-[[4-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidine-3-carbonyl]amino]ethylamino]-1-phenylcyclohexane-1-carboxylate (PubChem CID 54253775) has the molecular formula C26H29F2N3O5 and a molecular weight of 501.53 g/mol. Its IUPAC name is methyl 4-[2-[[4-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidine-3-carbonyl]amino]ethylamino]-1-phenylcyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: methyl 4-[2-[[4-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidine-3-carbonyl]amino]ethylamino]-1-phenylcyclohexane-1-carboxylate
• PubChem CID: 54253775
• Molecular Formula: C26H29F2N3O5
• Molecular Weight: 501.53 g/mol
• Exact Mass: 501.21
• IUPAC Name: methyl 4-[2-[[4-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidine-3-carbonyl]amino]ethylamino]-1-phenylcyclohexane-1-carboxylate
• SMILES: COC(=O)C1(c2ccccc2)CCC(NCCNC(=O)N2C(=O)OCC2c2ccc(F)c(F)c2)CC1
• InChI: InChI=1S/C26H29F2N3O5/c1-35-23(32)26(18-5-3-2-4-6-18)11-9-19(10-12-26)29-13-14-30-24(33)31-22(16-36-25(31)34)17-7-8-20(27)21(28)15-17/h2-8,15,19,22,29H,9-14,16H2,1H3,(H,30,33)
• InChIKey: QYPIVAFLSMGYDP-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 96.97 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	501.53
LogP ≤ 5	3.81
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 methyl 4-[2-[[4-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidine-3-carbonyl]amino]ethylamino]-1-phenylcyclohexane-1-carboxylate?

The IUPAC name of methyl 4-[2-[[4-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidine-3-carbonyl]amino]ethylamino]-1-phenylcyclohexane-1-carboxylate (CID 54253775) is methyl 4-[2-[[4-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidine-3-carbonyl]amino]ethylamino]-1-phenylcyclohexane-1-carboxylate.

What is the SMILES notation for methyl 4-[2-[[4-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidine-3-carbonyl]amino]ethylamino]-1-phenylcyclohexane-1-carboxylate?

The canonical SMILES for methyl 4-[2-[[4-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidine-3-carbonyl]amino]ethylamino]-1-phenylcyclohexane-1-carboxylate is COC(=O)C1(c2ccccc2)CCC(NCCNC(=O)N2C(=O)OCC2c2ccc(F)c(F)c2)CC1.

What is the InChIKey of methyl 4-[2-[[4-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidine-3-carbonyl]amino]ethylamino]-1-phenylcyclohexane-1-carboxylate?

The InChIKey is QYPIVAFLSMGYDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F2N3O5/c1-35-23(32)26(18-5-3-2-4-6-18)11-9-19(10-12-26)29-13-14-30-24(33)31-22(16-36-25(31)34)17-7-8-20(27)21(28)15-17/h2-8,15,19,22,29H,9-14,16H2,1H3,(H,30,33).

What are the key properties of methyl 4-[2-[[4-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidine-3-carbonyl]amino]ethylamino]-1-phenylcyclohexane-1-carboxylate?

methyl 4-[2-[[4-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidine-3-carbonyl]amino]ethylamino]-1-phenylcyclohexane-1-carboxylate has a molecular weight of 501.53 g/mol, XLogP of 3.81, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[2-[[4-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidine-3-carbonyl]amino]ethylamino]-1-phenylcyclohexane-1-carboxylate is sourced from PubChem (CID 54253775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).