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

C27H25F4N3O — CID 129427359

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

(4aS,5S)-N-(4-fluorophenyl)-3-(4-methylphenyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide (PubChem CID 129427359) has the molecular formula C27H25F4N3O and a molecular weight of 483.51 g/mol. Its IUPAC name is (4aS,5S)-N-(4-fluorophenyl)-3-(4-methylphenyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide.

Molecular Properties

• Compound Name: (4aS,5S)-N-(4-fluorophenyl)-3-(4-methylphenyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
• PubChem CID: 129427359
• Molecular Formula: C27H25F4N3O
• Molecular Weight: 483.51 g/mol
• Exact Mass: 483.19
• IUPAC Name: (4aS,5S)-N-(4-fluorophenyl)-3-(4-methylphenyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
• SMILES: Cc1ccc(N2CCN3c4ccc(C(F)(F)F)cc4C[C@H](C(=O)Nc4ccc(F)cc4)[C@H]3C2)cc1
• InChI: InChI=1S/C27H25F4N3O/c1-17-2-9-22(10-3-17)33-12-13-34-24-11-4-19(27(29,30)31)14-18(24)15-23(25(34)16-33)26(35)32-21-7-5-20(28)6-8-21/h2-11,14,23,25H,12-13,15-16H2,1H3,(H,32,35)/t23-,25+/m0/s1
• InChIKey: BZHBQZWJZNZPQO-UKILVPOCSA-N
• XLogP: 5.66
• TPSA: 35.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.51
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (4aS,5S)-N-(4-fluorophenyl)-3-(4-methylphenyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide (CID 129427359) is (4aS,5S)-N-(4-fluorophenyl)-3-(4-methylphenyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide.

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

The canonical SMILES for (4aS,5S)-N-(4-fluorophenyl)-3-(4-methylphenyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide is Cc1ccc(N2CCN3c4ccc(C(F)(F)F)cc4C[C@H](C(=O)Nc4ccc(F)cc4)[C@H]3C2)cc1.

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

The InChIKey is BZHBQZWJZNZPQO-UKILVPOCSA-N. The full InChI is InChI=1S/C27H25F4N3O/c1-17-2-9-22(10-3-17)33-12-13-34-24-11-4-19(27(29,30)31)14-18(24)15-23(25(34)16-33)26(35)32-21-7-5-20(28)6-8-21/h2-11,14,23,25H,12-13,15-16H2,1H3,(H,32,35)/t23-,25+/m0/s1.

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

(4aS,5S)-N-(4-fluorophenyl)-3-(4-methylphenyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide has a molecular weight of 483.51 g/mol, XLogP of 5.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,5S)-N-(4-fluorophenyl)-3-(4-methylphenyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide is sourced from PubChem (CID 129427359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).