(4aR,5R)-N-[(2-fluorophenyl)methyl]-3-(furan-2-carbonyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide

C26H23F4N3O3 — CID 99730230

About (4aR,5R)-N-[(2-fluorophenyl)methyl]-3-(furan-2-carbonyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide

(4aR,5R)-N-[(2-fluorophenyl)methyl]-3-(furan-2-carbonyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide (PubChem CID 99730230) has the molecular formula C26H23F4N3O3 and a molecular weight of 501.48 g/mol. Its IUPAC name is (4aR,5R)-N-[(2-fluorophenyl)methyl]-3-(furan-2-carbonyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide.

Molecular Properties

• Compound Name: (4aR,5R)-N-[(2-fluorophenyl)methyl]-3-(furan-2-carbonyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
• PubChem CID: 99730230
• Molecular Formula: C26H23F4N3O3
• Molecular Weight: 501.48 g/mol
• Exact Mass: 501.17
• IUPAC Name: (4aR,5R)-N-[(2-fluorophenyl)methyl]-3-(furan-2-carbonyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
• SMILES: O=C(NCc1ccccc1F)[C@@H]1Cc2cc(C(F)(F)F)ccc2N2CCN(C(=O)c3ccco3)C[C@@H]12
• InChI: InChI=1S/C26H23F4N3O3/c27-20-5-2-1-4-16(20)14-31-24(34)19-13-17-12-18(26(28,29)30)7-8-21(17)33-10-9-32(15-22(19)33)25(35)23-6-3-11-36-23/h1-8,11-12,19,22H,9-10,13-15H2,(H,31,34)/t19-,22+/m1/s1
• InChIKey: DANFEUPSAHOPQR-KNQAVFIVSA-N
• XLogP: 4.26
• TPSA: 65.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.48
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (4aR,5R)-N-[(2-fluorophenyl)methyl]-3-(furan-2-carbonyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide (CID 99730230) is (4aR,5R)-N-[(2-fluorophenyl)methyl]-3-(furan-2-carbonyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide.

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

The canonical SMILES for (4aR,5R)-N-[(2-fluorophenyl)methyl]-3-(furan-2-carbonyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide is O=C(NCc1ccccc1F)[C@@H]1Cc2cc(C(F)(F)F)ccc2N2CCN(C(=O)c3ccco3)C[C@@H]12.

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

The InChIKey is DANFEUPSAHOPQR-KNQAVFIVSA-N. The full InChI is InChI=1S/C26H23F4N3O3/c27-20-5-2-1-4-16(20)14-31-24(34)19-13-17-12-18(26(28,29)30)7-8-21(17)33-10-9-32(15-22(19)33)25(35)23-6-3-11-36-23/h1-8,11-12,19,22H,9-10,13-15H2,(H,31,34)/t19-,22+/m1/s1.

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

(4aR,5R)-N-[(2-fluorophenyl)methyl]-3-(furan-2-carbonyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide has a molecular weight of 501.48 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4aR,5R)-N-[(2-fluorophenyl)methyl]-3-(furan-2-carbonyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide is sourced from PubChem (CID 99730230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).