[3-naphthalen-1-yl-4-oxo-4-(2,2,2-trifluoroethylamino)butyl] 4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzoate

C37H28F6N2O4 — CID 57465448

About [3-naphthalen-1-yl-4-oxo-4-(2,2,2-trifluoroethylamino)butyl] 4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzoate

[3-naphthalen-1-yl-4-oxo-4-(2,2,2-trifluoroethylamino)butyl] 4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzoate (PubChem CID 57465448) has the molecular formula C37H28F6N2O4 and a molecular weight of 678.63 g/mol. Its IUPAC name is [3-naphthalen-1-yl-4-oxo-4-(2,2,2-trifluoroethylamino)butyl] 4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzoate.

Molecular Properties

• Compound Name: [3-naphthalen-1-yl-4-oxo-4-(2,2,2-trifluoroethylamino)butyl] 4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzoate
• PubChem CID: 57465448
• Molecular Formula: C37H28F6N2O4
• Molecular Weight: 678.63 g/mol
• Exact Mass: 678.20
• IUPAC Name: [3-naphthalen-1-yl-4-oxo-4-(2,2,2-trifluoroethylamino)butyl] 4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzoate
• SMILES: O=C(OCCC(C(=O)NCC(F)(F)F)c1cccc2ccccc12)c1ccc(NC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)cc1
• InChI: InChI=1S/C37H28F6N2O4/c38-36(39,40)22-44-33(46)32(30-11-5-7-23-6-1-2-8-28(23)30)20-21-49-35(48)25-14-18-27(19-15-25)45-34(47)31-10-4-3-9-29(31)24-12-16-26(17-13-24)37(41,42)43/h1-19,32H,20-22H2,(H,44,46)(H,45,47)
• InChIKey: NMNZOMPKESKEMF-UHFFFAOYSA-N
• XLogP: 8.79
• TPSA: 84.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.63
LogP ≤ 5	8.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [3-naphthalen-1-yl-4-oxo-4-(2,2,2-trifluoroethylamino)butyl] 4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzoate?

The IUPAC name of [3-naphthalen-1-yl-4-oxo-4-(2,2,2-trifluoroethylamino)butyl] 4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzoate (CID 57465448) is [3-naphthalen-1-yl-4-oxo-4-(2,2,2-trifluoroethylamino)butyl] 4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzoate.

What is the SMILES notation for [3-naphthalen-1-yl-4-oxo-4-(2,2,2-trifluoroethylamino)butyl] 4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzoate?

The canonical SMILES for [3-naphthalen-1-yl-4-oxo-4-(2,2,2-trifluoroethylamino)butyl] 4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzoate is O=C(OCCC(C(=O)NCC(F)(F)F)c1cccc2ccccc12)c1ccc(NC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)cc1.

What is the InChIKey of [3-naphthalen-1-yl-4-oxo-4-(2,2,2-trifluoroethylamino)butyl] 4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzoate?

The InChIKey is NMNZOMPKESKEMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H28F6N2O4/c38-36(39,40)22-44-33(46)32(30-11-5-7-23-6-1-2-8-28(23)30)20-21-49-35(48)25-14-18-27(19-15-25)45-34(47)31-10-4-3-9-29(31)24-12-16-26(17-13-24)37(41,42)43/h1-19,32H,20-22H2,(H,44,46)(H,45,47).

What are the key properties of [3-naphthalen-1-yl-4-oxo-4-(2,2,2-trifluoroethylamino)butyl] 4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzoate?

[3-naphthalen-1-yl-4-oxo-4-(2,2,2-trifluoroethylamino)butyl] 4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzoate has a molecular weight of 678.63 g/mol, XLogP of 8.79, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [3-naphthalen-1-yl-4-oxo-4-(2,2,2-trifluoroethylamino)butyl] 4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzoate is sourced from PubChem (CID 57465448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).