(4aS,5R)-N-[2-(dimethylamino)ethyl]-3-(4-methoxyphenyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide

C25H31F3N4O2 — CID 93119312

About (4aS,5R)-N-[2-(dimethylamino)ethyl]-3-(4-methoxyphenyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide

(4aS,5R)-N-[2-(dimethylamino)ethyl]-3-(4-methoxyphenyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide (PubChem CID 93119312) has the molecular formula C25H31F3N4O2 and a molecular weight of 476.54 g/mol. Its IUPAC name is (4aS,5R)-N-[2-(dimethylamino)ethyl]-3-(4-methoxyphenyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide.

Molecular Properties

• Compound Name: (4aS,5R)-N-[2-(dimethylamino)ethyl]-3-(4-methoxyphenyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
• PubChem CID: 93119312
• Molecular Formula: C25H31F3N4O2
• Molecular Weight: 476.54 g/mol
• Exact Mass: 476.24
• IUPAC Name: (4aS,5R)-N-[2-(dimethylamino)ethyl]-3-(4-methoxyphenyl)-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)NCCN(C)C)[C@H]3C2)cc1
• InChI: InChI=1S/C25H31F3N4O2/c1-30(2)11-10-29-24(33)21-15-17-14-18(25(26,27)28)4-9-22(17)32-13-12-31(16-23(21)32)19-5-7-20(34-3)8-6-19/h4-9,14,21,23H,10-13,15-16H2,1-3H3,(H,29,33)/t21-,23-/m1/s1
• InChIKey: DDPOKFGJWDHBJP-FYYLOGMGSA-N
• XLogP: 3.26
• TPSA: 48.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.54
LogP ≤ 5	3.26
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 (4aS,5R)-N-[2-(dimethylamino)ethyl]-3-(4-methoxyphenyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?

The IUPAC name of (4aS,5R)-N-[2-(dimethylamino)ethyl]-3-(4-methoxyphenyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide (CID 93119312) is (4aS,5R)-N-[2-(dimethylamino)ethyl]-3-(4-methoxyphenyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide.

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

The canonical SMILES for (4aS,5R)-N-[2-(dimethylamino)ethyl]-3-(4-methoxyphenyl)-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)NCCN(C)C)[C@H]3C2)cc1.

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

The InChIKey is DDPOKFGJWDHBJP-FYYLOGMGSA-N. The full InChI is InChI=1S/C25H31F3N4O2/c1-30(2)11-10-29-24(33)21-15-17-14-18(25(26,27)28)4-9-22(17)32-13-12-31(16-23(21)32)19-5-7-20(34-3)8-6-19/h4-9,14,21,23H,10-13,15-16H2,1-3H3,(H,29,33)/t21-,23-/m1/s1.

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

(4aS,5R)-N-[2-(dimethylamino)ethyl]-3-(4-methoxyphenyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide has a molecular weight of 476.54 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,5R)-N-[2-(dimethylamino)ethyl]-3-(4-methoxyphenyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide is sourced from PubChem (CID 93119312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).