(4aR,5S)-3-(2-phenylethyl)-N-(2-piperidin-1-ylethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide

C29H37F3N4O — CID 93123659

About (4aR,5S)-3-(2-phenylethyl)-N-(2-piperidin-1-ylethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide

(4aR,5S)-3-(2-phenylethyl)-N-(2-piperidin-1-ylethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide (PubChem CID 93123659) has the molecular formula C29H37F3N4O and a molecular weight of 514.64 g/mol. Its IUPAC name is (4aR,5S)-3-(2-phenylethyl)-N-(2-piperidin-1-ylethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide.

Molecular Properties

• Compound Name: (4aR,5S)-3-(2-phenylethyl)-N-(2-piperidin-1-ylethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
• PubChem CID: 93123659
• Molecular Formula: C29H37F3N4O
• Molecular Weight: 514.64 g/mol
• Exact Mass: 514.29
• IUPAC Name: (4aR,5S)-3-(2-phenylethyl)-N-(2-piperidin-1-ylethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
• SMILES: O=C(NCCN1CCCCC1)[C@H]1Cc2cc(C(F)(F)F)ccc2N2CCN(CCc3ccccc3)C[C@@H]12
• InChI: InChI=1S/C29H37F3N4O/c30-29(31,32)24-9-10-26-23(19-24)20-25(28(37)33-12-16-34-13-5-2-6-14-34)27-21-35(17-18-36(26)27)15-11-22-7-3-1-4-8-22/h1,3-4,7-10,19,25,27H,2,5-6,11-18,20-21H2,(H,33,37)/t25-,27-/m0/s1
• InChIKey: MSLQZAASJKLDBH-BDYUSTAISA-N
• XLogP: 4.21
• TPSA: 38.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.64
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (4aR,5S)-3-(2-phenylethyl)-N-(2-piperidin-1-ylethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide (CID 93123659) is (4aR,5S)-3-(2-phenylethyl)-N-(2-piperidin-1-ylethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide.

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

The canonical SMILES for (4aR,5S)-3-(2-phenylethyl)-N-(2-piperidin-1-ylethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide is O=C(NCCN1CCCCC1)[C@H]1Cc2cc(C(F)(F)F)ccc2N2CCN(CCc3ccccc3)C[C@@H]12.

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

The InChIKey is MSLQZAASJKLDBH-BDYUSTAISA-N. The full InChI is InChI=1S/C29H37F3N4O/c30-29(31,32)24-9-10-26-23(19-24)20-25(28(37)33-12-16-34-13-5-2-6-14-34)27-21-35(17-18-36(26)27)15-11-22-7-3-1-4-8-22/h1,3-4,7-10,19,25,27H,2,5-6,11-18,20-21H2,(H,33,37)/t25-,27-/m0/s1.

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

(4aR,5S)-3-(2-phenylethyl)-N-(2-piperidin-1-ylethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide has a molecular weight of 514.64 g/mol, XLogP of 4.21, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4aR,5S)-3-(2-phenylethyl)-N-(2-piperidin-1-ylethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide is sourced from PubChem (CID 93123659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).