benzyl 4-[[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-(trifluoromethoxy)benzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperazine-1-carboxylate

C35H42F3N5O6 — CID 171484896

About benzyl 4-[[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-(trifluoromethoxy)benzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperazine-1-carboxylate

benzyl 4-[[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-(trifluoromethoxy)benzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperazine-1-carboxylate (PubChem CID 171484896) has the molecular formula C35H42F3N5O6 and a molecular weight of 685.74 g/mol. Its IUPAC name is benzyl 4-[[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-(trifluoromethoxy)benzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl 4-[[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-(trifluoromethoxy)benzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperazine-1-carboxylate
• PubChem CID: 171484896
• Molecular Formula: C35H42F3N5O6
• Molecular Weight: 685.74 g/mol
• Exact Mass: 685.31
• IUPAC Name: benzyl 4-[[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-(trifluoromethoxy)benzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperazine-1-carboxylate
• SMILES: O=C1CCN(c2cc(C(=O)N3CCC4(CCC(CN5CCN(C(=O)OCc6ccccc6)CC5)CC4)CC3)ccc2OC(F)(F)F)C(=O)N1
• InChI: InChI=1S/C35H42F3N5O6/c36-35(37,38)49-29-7-6-27(22-28(29)43-15-10-30(44)39-32(43)46)31(45)41-16-13-34(14-17-41)11-8-25(9-12-34)23-40-18-20-42(21-19-40)33(47)48-24-26-4-2-1-3-5-26/h1-7,22,25H,8-21,23-24H2,(H,39,44,46)
• InChIKey: YYJDOPQYQZKDOG-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 111.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.74
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-(trifluoromethoxy)benzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperazine-1-carboxylate?

The IUPAC name of benzyl 4-[[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-(trifluoromethoxy)benzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperazine-1-carboxylate (CID 171484896) is benzyl 4-[[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-(trifluoromethoxy)benzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperazine-1-carboxylate.

What is the SMILES notation for benzyl 4-[[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-(trifluoromethoxy)benzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperazine-1-carboxylate?

The canonical SMILES for benzyl 4-[[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-(trifluoromethoxy)benzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperazine-1-carboxylate is O=C1CCN(c2cc(C(=O)N3CCC4(CCC(CN5CCN(C(=O)OCc6ccccc6)CC5)CC4)CC3)ccc2OC(F)(F)F)C(=O)N1.

What is the InChIKey of benzyl 4-[[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-(trifluoromethoxy)benzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperazine-1-carboxylate?

The InChIKey is YYJDOPQYQZKDOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42F3N5O6/c36-35(37,38)49-29-7-6-27(22-28(29)43-15-10-30(44)39-32(43)46)31(45)41-16-13-34(14-17-41)11-8-25(9-12-34)23-40-18-20-42(21-19-40)33(47)48-24-26-4-2-1-3-5-26/h1-7,22,25H,8-21,23-24H2,(H,39,44,46).

What are the key properties of benzyl 4-[[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-(trifluoromethoxy)benzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperazine-1-carboxylate?

benzyl 4-[[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-(trifluoromethoxy)benzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperazine-1-carboxylate has a molecular weight of 685.74 g/mol, XLogP of 5.40, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 4-[[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-(trifluoromethoxy)benzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 171484896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).