ethyl 4-[4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-3-[[3-(trifluoromethyl)benzoyl]amino]benzoyl]piperazine-1-carboxylate

C33H34F3N5O5 — CID 46371142

About ethyl 4-[4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-3-[[3-(trifluoromethyl)benzoyl]amino]benzoyl]piperazine-1-carboxylate

ethyl 4-[4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-3-[[3-(trifluoromethyl)benzoyl]amino]benzoyl]piperazine-1-carboxylate (PubChem CID 46371142) has the molecular formula C33H34F3N5O5 and a molecular weight of 637.66 g/mol. Its IUPAC name is ethyl 4-[4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-3-[[3-(trifluoromethyl)benzoyl]amino]benzoyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-3-[[3-(trifluoromethyl)benzoyl]amino]benzoyl]piperazine-1-carboxylate
• PubChem CID: 46371142
• Molecular Formula: C33H34F3N5O5
• Molecular Weight: 637.66 g/mol
• Exact Mass: 637.25
• IUPAC Name: ethyl 4-[4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-3-[[3-(trifluoromethyl)benzoyl]amino]benzoyl]piperazine-1-carboxylate
• SMILES: CCOC(=O)N1CCN(C(=O)c2ccc(N3CC4CC(C3)c3cccc(=O)n3C4)c(NC(=O)c3cccc(C(F)(F)F)c3)c2)CC1
• InChI: InChI=1S/C33H34F3N5O5/c1-2-46-32(45)39-13-11-38(12-14-39)31(44)23-9-10-28(26(17-23)37-30(43)22-5-3-6-25(16-22)33(34,35)36)40-18-21-15-24(20-40)27-7-4-8-29(42)41(27)19-21/h3-10,16-17,21,24H,2,11-15,18-20H2,1H3,(H,37,43)
• InChIKey: WYRLYUFRGIMQHT-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 104.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	637.66
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-3-[[3-(trifluoromethyl)benzoyl]amino]benzoyl]piperazine-1-carboxylate?

The IUPAC name of ethyl 4-[4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-3-[[3-(trifluoromethyl)benzoyl]amino]benzoyl]piperazine-1-carboxylate (CID 46371142) is ethyl 4-[4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-3-[[3-(trifluoromethyl)benzoyl]amino]benzoyl]piperazine-1-carboxylate.

What is the SMILES notation for ethyl 4-[4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-3-[[3-(trifluoromethyl)benzoyl]amino]benzoyl]piperazine-1-carboxylate?

The canonical SMILES for ethyl 4-[4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-3-[[3-(trifluoromethyl)benzoyl]amino]benzoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)c2ccc(N3CC4CC(C3)c3cccc(=O)n3C4)c(NC(=O)c3cccc(C(F)(F)F)c3)c2)CC1.

What is the InChIKey of ethyl 4-[4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-3-[[3-(trifluoromethyl)benzoyl]amino]benzoyl]piperazine-1-carboxylate?

The InChIKey is WYRLYUFRGIMQHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34F3N5O5/c1-2-46-32(45)39-13-11-38(12-14-39)31(44)23-9-10-28(26(17-23)37-30(43)22-5-3-6-25(16-22)33(34,35)36)40-18-21-15-24(20-40)27-7-4-8-29(42)41(27)19-21/h3-10,16-17,21,24H,2,11-15,18-20H2,1H3,(H,37,43).

What are the key properties of ethyl 4-[4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-3-[[3-(trifluoromethyl)benzoyl]amino]benzoyl]piperazine-1-carboxylate?

ethyl 4-[4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-3-[[3-(trifluoromethyl)benzoyl]amino]benzoyl]piperazine-1-carboxylate has a molecular weight of 637.66 g/mol, XLogP of 4.66, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-3-[[3-(trifluoromethyl)benzoyl]amino]benzoyl]piperazine-1-carboxylate is sourced from PubChem (CID 46371142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).