(4aS,5S)-3-(furan-2-carbonyl)-N-[(1R)-1-phenylethyl]-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide

C27H26F3N3O3 — CID 93119407

About (4aS,5S)-3-(furan-2-carbonyl)-N-[(1R)-1-phenylethyl]-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide

(4aS,5S)-3-(furan-2-carbonyl)-N-[(1R)-1-phenylethyl]-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide (PubChem CID 93119407) has the molecular formula C27H26F3N3O3 and a molecular weight of 497.52 g/mol. Its IUPAC name is (4aS,5S)-3-(furan-2-carbonyl)-N-[(1R)-1-phenylethyl]-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide.

Molecular Properties

• Compound Name: (4aS,5S)-3-(furan-2-carbonyl)-N-[(1R)-1-phenylethyl]-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
• PubChem CID: 93119407
• Molecular Formula: C27H26F3N3O3
• Molecular Weight: 497.52 g/mol
• Exact Mass: 497.19
• IUPAC Name: (4aS,5S)-3-(furan-2-carbonyl)-N-[(1R)-1-phenylethyl]-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
• SMILES: C[C@@H](NC(=O)[C@H]1Cc2cc(C(F)(F)F)ccc2N2CCN(C(=O)c3ccco3)C[C@H]12)c1ccccc1
• InChI: InChI=1S/C27H26F3N3O3/c1-17(18-6-3-2-4-7-18)31-25(34)21-15-19-14-20(27(28,29)30)9-10-22(19)33-12-11-32(16-23(21)33)26(35)24-8-5-13-36-24/h2-10,13-14,17,21,23H,11-12,15-16H2,1H3,(H,31,34)/t17-,21+,23-/m1/s1
• InChIKey: SZSBCCDMVCMFNE-FRGLQRNOSA-N
• XLogP: 4.68
• TPSA: 65.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.52
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (4aS,5S)-3-(furan-2-carbonyl)-N-[(1R)-1-phenylethyl]-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide (CID 93119407) is (4aS,5S)-3-(furan-2-carbonyl)-N-[(1R)-1-phenylethyl]-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide.

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

The canonical SMILES for (4aS,5S)-3-(furan-2-carbonyl)-N-[(1R)-1-phenylethyl]-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide is C[C@@H](NC(=O)[C@H]1Cc2cc(C(F)(F)F)ccc2N2CCN(C(=O)c3ccco3)C[C@H]12)c1ccccc1.

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

The InChIKey is SZSBCCDMVCMFNE-FRGLQRNOSA-N. The full InChI is InChI=1S/C27H26F3N3O3/c1-17(18-6-3-2-4-7-18)31-25(34)21-15-19-14-20(27(28,29)30)9-10-22(19)33-12-11-32(16-23(21)33)26(35)24-8-5-13-36-24/h2-10,13-14,17,21,23H,11-12,15-16H2,1H3,(H,31,34)/t17-,21+,23-/m1/s1.

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

(4aS,5S)-3-(furan-2-carbonyl)-N-[(1R)-1-phenylethyl]-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide has a molecular weight of 497.52 g/mol, XLogP of 4.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,5S)-3-(furan-2-carbonyl)-N-[(1R)-1-phenylethyl]-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide is sourced from PubChem (CID 93119407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).