2-[4-[2-(1,3-dioxol-4-yl)-3-phenylpropanoyl]-5-methyl-2-oxo-3-[3-(trifluoromethoxy)phenyl]-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide

C38H36F3N3O6 — CID 90988058

About 2-[4-[2-(1,3-dioxol-4-yl)-3-phenylpropanoyl]-5-methyl-2-oxo-3-[3-(trifluoromethoxy)phenyl]-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide

2-[4-[2-(1,3-dioxol-4-yl)-3-phenylpropanoyl]-5-methyl-2-oxo-3-[3-(trifluoromethoxy)phenyl]-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide (PubChem CID 90988058) has the molecular formula C38H36F3N3O6 and a molecular weight of 687.72 g/mol. Its IUPAC name is 2-[4-[2-(1,3-dioxol-4-yl)-3-phenylpropanoyl]-5-methyl-2-oxo-3-[3-(trifluoromethoxy)phenyl]-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide.

Molecular Properties

• Compound Name: 2-[4-[2-(1,3-dioxol-4-yl)-3-phenylpropanoyl]-5-methyl-2-oxo-3-[3-(trifluoromethoxy)phenyl]-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide
• PubChem CID: 90988058
• Molecular Formula: C38H36F3N3O6
• Molecular Weight: 687.72 g/mol
• Exact Mass: 687.26
• IUPAC Name: 2-[4-[2-(1,3-dioxol-4-yl)-3-phenylpropanoyl]-5-methyl-2-oxo-3-[3-(trifluoromethoxy)phenyl]-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide
• SMILES: CC1CCN(C(Cc2cccc3ccccc23)C(N)=O)C(=O)C(c2cccc(OC(F)(F)F)c2)N1C(=O)C(Cc1ccccc1)C1=COCO1
• InChI: InChI=1S/C38H36F3N3O6/c1-24-17-18-43(32(35(42)45)21-27-13-7-12-26-11-5-6-16-30(26)27)37(47)34(28-14-8-15-29(20-28)50-38(39,40)41)44(24)36(46)31(33-22-48-23-49-33)19-25-9-3-2-4-10-25/h2-16,20,22,24,31-32,34H,17-19,21,23H2,1H3,(H2,42,45)
• InChIKey: JSPWLIOUIGHLST-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 111.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.72
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(1,3-dioxol-4-yl)-3-phenylpropanoyl]-5-methyl-2-oxo-3-[3-(trifluoromethoxy)phenyl]-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide?

The IUPAC name of 2-[4-[2-(1,3-dioxol-4-yl)-3-phenylpropanoyl]-5-methyl-2-oxo-3-[3-(trifluoromethoxy)phenyl]-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide (CID 90988058) is 2-[4-[2-(1,3-dioxol-4-yl)-3-phenylpropanoyl]-5-methyl-2-oxo-3-[3-(trifluoromethoxy)phenyl]-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide.

What is the SMILES notation for 2-[4-[2-(1,3-dioxol-4-yl)-3-phenylpropanoyl]-5-methyl-2-oxo-3-[3-(trifluoromethoxy)phenyl]-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide?

The canonical SMILES for 2-[4-[2-(1,3-dioxol-4-yl)-3-phenylpropanoyl]-5-methyl-2-oxo-3-[3-(trifluoromethoxy)phenyl]-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide is CC1CCN(C(Cc2cccc3ccccc23)C(N)=O)C(=O)C(c2cccc(OC(F)(F)F)c2)N1C(=O)C(Cc1ccccc1)C1=COCO1.

What is the InChIKey of 2-[4-[2-(1,3-dioxol-4-yl)-3-phenylpropanoyl]-5-methyl-2-oxo-3-[3-(trifluoromethoxy)phenyl]-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide?

The InChIKey is JSPWLIOUIGHLST-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H36F3N3O6/c1-24-17-18-43(32(35(42)45)21-27-13-7-12-26-11-5-6-16-30(26)27)37(47)34(28-14-8-15-29(20-28)50-38(39,40)41)44(24)36(46)31(33-22-48-23-49-33)19-25-9-3-2-4-10-25/h2-16,20,22,24,31-32,34H,17-19,21,23H2,1H3,(H2,42,45).

What are the key properties of 2-[4-[2-(1,3-dioxol-4-yl)-3-phenylpropanoyl]-5-methyl-2-oxo-3-[3-(trifluoromethoxy)phenyl]-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide?

2-[4-[2-(1,3-dioxol-4-yl)-3-phenylpropanoyl]-5-methyl-2-oxo-3-[3-(trifluoromethoxy)phenyl]-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide has a molecular weight of 687.72 g/mol, XLogP of 6.03, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-(1,3-dioxol-4-yl)-3-phenylpropanoyl]-5-methyl-2-oxo-3-[3-(trifluoromethoxy)phenyl]-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide is sourced from PubChem (CID 90988058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).