(4aR,5R)-3-(4-methoxyphenyl)-N-(2-thiophen-2-ylethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide

C27H28F3N3O2S — CID 98624029

About (4aR,5R)-3-(4-methoxyphenyl)-N-(2-thiophen-2-ylethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide

(4aR,5R)-3-(4-methoxyphenyl)-N-(2-thiophen-2-ylethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide (PubChem CID 98624029) has the molecular formula C27H28F3N3O2S and a molecular weight of 515.60 g/mol. Its IUPAC name is (4aR,5R)-3-(4-methoxyphenyl)-N-(2-thiophen-2-ylethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide.

Molecular Properties

• Compound Name: (4aR,5R)-3-(4-methoxyphenyl)-N-(2-thiophen-2-ylethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
• PubChem CID: 98624029
• Molecular Formula: C27H28F3N3O2S
• Molecular Weight: 515.60 g/mol
• Exact Mass: 515.19
• IUPAC Name: (4aR,5R)-3-(4-methoxyphenyl)-N-(2-thiophen-2-ylethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
• SMILES: COc1ccc(N2CCN3c4ccc(C(F)(F)F)cc4C[C@@H](C(=O)NCCc4cccs4)[C@@H]3C2)cc1
• InChI: InChI=1S/C27H28F3N3O2S/c1-35-21-7-5-20(6-8-21)32-12-13-33-24-9-4-19(27(28,29)30)15-18(24)16-23(25(33)17-32)26(34)31-11-10-22-3-2-14-36-22/h2-9,14-15,23,25H,10-13,16-17H2,1H3,(H,31,34)/t23-,25+/m1/s1
• InChIKey: QYKBNSDLIJMOHE-NOZRDPDXSA-N
• XLogP: 5.00
• TPSA: 44.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.60
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4aR,5R)-3-(4-methoxyphenyl)-N-(2-thiophen-2-ylethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?

The IUPAC name of (4aR,5R)-3-(4-methoxyphenyl)-N-(2-thiophen-2-ylethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide (CID 98624029) is (4aR,5R)-3-(4-methoxyphenyl)-N-(2-thiophen-2-ylethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide.

What is the SMILES notation for (4aR,5R)-3-(4-methoxyphenyl)-N-(2-thiophen-2-ylethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?

The canonical SMILES for (4aR,5R)-3-(4-methoxyphenyl)-N-(2-thiophen-2-ylethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide is COc1ccc(N2CCN3c4ccc(C(F)(F)F)cc4C[C@@H](C(=O)NCCc4cccs4)[C@@H]3C2)cc1.

What is the InChIKey of (4aR,5R)-3-(4-methoxyphenyl)-N-(2-thiophen-2-ylethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?

The InChIKey is QYKBNSDLIJMOHE-NOZRDPDXSA-N. The full InChI is InChI=1S/C27H28F3N3O2S/c1-35-21-7-5-20(6-8-21)32-12-13-33-24-9-4-19(27(28,29)30)15-18(24)16-23(25(33)17-32)26(34)31-11-10-22-3-2-14-36-22/h2-9,14-15,23,25H,10-13,16-17H2,1H3,(H,31,34)/t23-,25+/m1/s1.

What are the key properties of (4aR,5R)-3-(4-methoxyphenyl)-N-(2-thiophen-2-ylethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?

(4aR,5R)-3-(4-methoxyphenyl)-N-(2-thiophen-2-ylethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide has a molecular weight of 515.60 g/mol, XLogP of 5.00, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4aR,5R)-3-(4-methoxyphenyl)-N-(2-thiophen-2-ylethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide is sourced from PubChem (CID 98624029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).