(4aS,5S)-3-(2-cyanophenyl)-N-(3-morpholin-4-ylpropyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide

C28H32F3N5O2 — CID 129424357

About (4aS,5S)-3-(2-cyanophenyl)-N-(3-morpholin-4-ylpropyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide

(4aS,5S)-3-(2-cyanophenyl)-N-(3-morpholin-4-ylpropyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide (PubChem CID 129424357) has the molecular formula C28H32F3N5O2 and a molecular weight of 527.59 g/mol. Its IUPAC name is (4aS,5S)-3-(2-cyanophenyl)-N-(3-morpholin-4-ylpropyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide.

Molecular Properties

• Compound Name: (4aS,5S)-3-(2-cyanophenyl)-N-(3-morpholin-4-ylpropyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
• PubChem CID: 129424357
• Molecular Formula: C28H32F3N5O2
• Molecular Weight: 527.59 g/mol
• Exact Mass: 527.25
• IUPAC Name: (4aS,5S)-3-(2-cyanophenyl)-N-(3-morpholin-4-ylpropyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
• SMILES: N#Cc1ccccc1N1CCN2c3ccc(C(F)(F)F)cc3C[C@H](C(=O)NCCCN3CCOCC3)[C@H]2C1
• InChI: InChI=1S/C28H32F3N5O2/c29-28(30,31)22-6-7-25-21(16-22)17-23(27(37)33-8-3-9-34-12-14-38-15-13-34)26-19-35(10-11-36(25)26)24-5-2-1-4-20(24)18-32/h1-2,4-7,16,23,26H,3,8-15,17,19H2,(H,33,37)/t23-,26+/m0/s1
• InChIKey: JSXIOSJTIFNGJF-JYFHCDHNSA-N
• XLogP: 3.28
• TPSA: 71.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.59
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4aS,5S)-3-(2-cyanophenyl)-N-(3-morpholin-4-ylpropyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?

The IUPAC name of (4aS,5S)-3-(2-cyanophenyl)-N-(3-morpholin-4-ylpropyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide (CID 129424357) is (4aS,5S)-3-(2-cyanophenyl)-N-(3-morpholin-4-ylpropyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide.

What is the SMILES notation for (4aS,5S)-3-(2-cyanophenyl)-N-(3-morpholin-4-ylpropyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?

The canonical SMILES for (4aS,5S)-3-(2-cyanophenyl)-N-(3-morpholin-4-ylpropyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide is N#Cc1ccccc1N1CCN2c3ccc(C(F)(F)F)cc3C[C@H](C(=O)NCCCN3CCOCC3)[C@H]2C1.

What is the InChIKey of (4aS,5S)-3-(2-cyanophenyl)-N-(3-morpholin-4-ylpropyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?

The InChIKey is JSXIOSJTIFNGJF-JYFHCDHNSA-N. The full InChI is InChI=1S/C28H32F3N5O2/c29-28(30,31)22-6-7-25-21(16-22)17-23(27(37)33-8-3-9-34-12-14-38-15-13-34)26-19-35(10-11-36(25)26)24-5-2-1-4-20(24)18-32/h1-2,4-7,16,23,26H,3,8-15,17,19H2,(H,33,37)/t23-,26+/m0/s1.

What are the key properties of (4aS,5S)-3-(2-cyanophenyl)-N-(3-morpholin-4-ylpropyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?

(4aS,5S)-3-(2-cyanophenyl)-N-(3-morpholin-4-ylpropyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide has a molecular weight of 527.59 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,5S)-3-(2-cyanophenyl)-N-(3-morpholin-4-ylpropyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide is sourced from PubChem (CID 129424357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).