[(4aR,5S)-3-(4-methylphenyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone

C31H33F3N4O — CID 98148734

About [(4aR,5S)-3-(4-methylphenyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone

[(4aR,5S)-3-(4-methylphenyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone (PubChem CID 98148734) has the molecular formula C31H33F3N4O and a molecular weight of 534.63 g/mol. Its IUPAC name is [(4aR,5S)-3-(4-methylphenyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [(4aR,5S)-3-(4-methylphenyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
• PubChem CID: 98148734
• Molecular Formula: C31H33F3N4O
• Molecular Weight: 534.63 g/mol
• Exact Mass: 534.26
• IUPAC Name: [(4aR,5S)-3-(4-methylphenyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
• SMILES: Cc1ccc(N2CCN3c4ccccc4C[C@H](C(=O)N4CCN(c5cccc(C(F)(F)F)c5)CC4)[C@@H]3C2)cc1
• InChI: InChI=1S/C31H33F3N4O/c1-22-9-11-25(12-10-22)37-17-18-38-28-8-3-2-5-23(28)19-27(29(38)21-37)30(39)36-15-13-35(14-16-36)26-7-4-6-24(20-26)31(32,33)34/h2-12,20,27,29H,13-19,21H2,1H3/t27-,29-/m0/s1
• InChIKey: DRWNWVPSHYNIMJ-YTMVLYRLSA-N
• XLogP: 5.23
• TPSA: 30.03 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.63
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(4aR,5S)-3-(4-methylphenyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?

The IUPAC name of [(4aR,5S)-3-(4-methylphenyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone (CID 98148734) is [(4aR,5S)-3-(4-methylphenyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone.

What is the SMILES notation for [(4aR,5S)-3-(4-methylphenyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?

The canonical SMILES for [(4aR,5S)-3-(4-methylphenyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone is Cc1ccc(N2CCN3c4ccccc4C[C@H](C(=O)N4CCN(c5cccc(C(F)(F)F)c5)CC4)[C@@H]3C2)cc1.

What is the InChIKey of [(4aR,5S)-3-(4-methylphenyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?

The InChIKey is DRWNWVPSHYNIMJ-YTMVLYRLSA-N. The full InChI is InChI=1S/C31H33F3N4O/c1-22-9-11-25(12-10-22)37-17-18-38-28-8-3-2-5-23(28)19-27(29(38)21-37)30(39)36-15-13-35(14-16-36)26-7-4-6-24(20-26)31(32,33)34/h2-12,20,27,29H,13-19,21H2,1H3/t27-,29-/m0/s1.

What are the key properties of [(4aR,5S)-3-(4-methylphenyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?

[(4aR,5S)-3-(4-methylphenyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone has a molecular weight of 534.63 g/mol, XLogP of 5.23, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(4aR,5S)-3-(4-methylphenyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone is sourced from PubChem (CID 98148734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).