1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(2-acetyl-8-methyl-3,4,8,9-tetrahydro-1H-pyrazino[1,2-a]azepine-7-carbonyl)-methylamino]-4-methylpiperidine-1-carboxylate

C24H32F6N4O4 — CID 147218435

About 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(2-acetyl-8-methyl-3,4,8,9-tetrahydro-1H-pyrazino[1,2-a]azepine-7-carbonyl)-methylamino]-4-methylpiperidine-1-carboxylate

1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(2-acetyl-8-methyl-3,4,8,9-tetrahydro-1H-pyrazino[1,2-a]azepine-7-carbonyl)-methylamino]-4-methylpiperidine-1-carboxylate (PubChem CID 147218435) has the molecular formula C24H32F6N4O4 and a molecular weight of 554.53 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(2-acetyl-8-methyl-3,4,8,9-tetrahydro-1H-pyrazino[1,2-a]azepine-7-carbonyl)-methylamino]-4-methylpiperidine-1-carboxylate.

Molecular Properties

• Compound Name: 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(2-acetyl-8-methyl-3,4,8,9-tetrahydro-1H-pyrazino[1,2-a]azepine-7-carbonyl)-methylamino]-4-methylpiperidine-1-carboxylate
• PubChem CID: 147218435
• Molecular Formula: C24H32F6N4O4
• Molecular Weight: 554.53 g/mol
• Exact Mass: 554.23
• IUPAC Name: 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(2-acetyl-8-methyl-3,4,8,9-tetrahydro-1H-pyrazino[1,2-a]azepine-7-carbonyl)-methylamino]-4-methylpiperidine-1-carboxylate
• SMILES: CC(=O)N1CCN2C=C(C(=O)N(C)C3(C)CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC3)C(C)CC=C2C1
• InChI: InChI=1S/C24H32F6N4O4/c1-15-5-6-17-13-33(16(2)35)11-12-34(17)14-18(15)19(36)31(4)22(3)7-9-32(10-8-22)21(37)38-20(23(25,26)27)24(28,29)30/h6,14-15,20H,5,7-13H2,1-4H3
• InChIKey: CGOUZAZUFKTWIW-UHFFFAOYSA-N
• XLogP: 3.90
• TPSA: 73.40 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.53
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(2-acetyl-8-methyl-3,4,8,9-tetrahydro-1H-pyrazino[1,2-a]azepine-7-carbonyl)-methylamino]-4-methylpiperidine-1-carboxylate?

The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(2-acetyl-8-methyl-3,4,8,9-tetrahydro-1H-pyrazino[1,2-a]azepine-7-carbonyl)-methylamino]-4-methylpiperidine-1-carboxylate (CID 147218435) is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(2-acetyl-8-methyl-3,4,8,9-tetrahydro-1H-pyrazino[1,2-a]azepine-7-carbonyl)-methylamino]-4-methylpiperidine-1-carboxylate.

What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(2-acetyl-8-methyl-3,4,8,9-tetrahydro-1H-pyrazino[1,2-a]azepine-7-carbonyl)-methylamino]-4-methylpiperidine-1-carboxylate?

The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(2-acetyl-8-methyl-3,4,8,9-tetrahydro-1H-pyrazino[1,2-a]azepine-7-carbonyl)-methylamino]-4-methylpiperidine-1-carboxylate is CC(=O)N1CCN2C=C(C(=O)N(C)C3(C)CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC3)C(C)CC=C2C1.

What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(2-acetyl-8-methyl-3,4,8,9-tetrahydro-1H-pyrazino[1,2-a]azepine-7-carbonyl)-methylamino]-4-methylpiperidine-1-carboxylate?

The InChIKey is CGOUZAZUFKTWIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32F6N4O4/c1-15-5-6-17-13-33(16(2)35)11-12-34(17)14-18(15)19(36)31(4)22(3)7-9-32(10-8-22)21(37)38-20(23(25,26)27)24(28,29)30/h6,14-15,20H,5,7-13H2,1-4H3.

What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(2-acetyl-8-methyl-3,4,8,9-tetrahydro-1H-pyrazino[1,2-a]azepine-7-carbonyl)-methylamino]-4-methylpiperidine-1-carboxylate?

1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(2-acetyl-8-methyl-3,4,8,9-tetrahydro-1H-pyrazino[1,2-a]azepine-7-carbonyl)-methylamino]-4-methylpiperidine-1-carboxylate has a molecular weight of 554.53 g/mol, XLogP of 3.90, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(2-acetyl-8-methyl-3,4,8,9-tetrahydro-1H-pyrazino[1,2-a]azepine-7-carbonyl)-methylamino]-4-methylpiperidine-1-carboxylate is sourced from PubChem (CID 147218435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).