[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzoate

C26H29F3N2O5 — CID 4568779

About [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzoate

[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzoate (PubChem CID 4568779) has the molecular formula C26H29F3N2O5 and a molecular weight of 506.52 g/mol. Its IUPAC name is [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzoate.

Molecular Properties

• Compound Name: [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzoate
• PubChem CID: 4568779
• Molecular Formula: C26H29F3N2O5
• Molecular Weight: 506.52 g/mol
• Exact Mass: 506.20
• IUPAC Name: [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzoate
• SMILES: CC1CCCC(NC(=O)COC(=O)c2ccc(OCC(=O)Nc3cccc(C(F)(F)F)c3)cc2)C1C
• InChI: InChI=1S/C26H29F3N2O5/c1-16-5-3-8-22(17(16)2)31-24(33)15-36-25(34)18-9-11-21(12-10-18)35-14-23(32)30-20-7-4-6-19(13-20)26(27,28)29/h4,6-7,9-13,16-17,22H,3,5,8,14-15H2,1-2H3,(H,30,32)(H,31,33)
• InChIKey: SVNLYOMQMYIGSK-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 93.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.52
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzoate?

The IUPAC name of [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzoate (CID 4568779) is [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzoate.

What is the SMILES notation for [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzoate?

The canonical SMILES for [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzoate is CC1CCCC(NC(=O)COC(=O)c2ccc(OCC(=O)Nc3cccc(C(F)(F)F)c3)cc2)C1C.

What is the InChIKey of [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzoate?

The InChIKey is SVNLYOMQMYIGSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N2O5/c1-16-5-3-8-22(17(16)2)31-24(33)15-36-25(34)18-9-11-21(12-10-18)35-14-23(32)30-20-7-4-6-19(13-20)26(27,28)29/h4,6-7,9-13,16-17,22H,3,5,8,14-15H2,1-2H3,(H,30,32)(H,31,33).

What are the key properties of [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzoate?

[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzoate has a molecular weight of 506.52 g/mol, XLogP of 4.82, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzoate is sourced from PubChem (CID 4568779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).