(4aS,5S)-N-[[(2S)-oxolan-2-yl]methyl]-3-(2-phenoxyethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide

C27H32F3N3O3 — CID 98624066

About (4aS,5S)-N-[[(2S)-oxolan-2-yl]methyl]-3-(2-phenoxyethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide

(4aS,5S)-N-[[(2S)-oxolan-2-yl]methyl]-3-(2-phenoxyethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide (PubChem CID 98624066) has the molecular formula C27H32F3N3O3 and a molecular weight of 503.57 g/mol. Its IUPAC name is (4aS,5S)-N-[[(2S)-oxolan-2-yl]methyl]-3-(2-phenoxyethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide.

Molecular Properties

• Compound Name: (4aS,5S)-N-[[(2S)-oxolan-2-yl]methyl]-3-(2-phenoxyethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
• PubChem CID: 98624066
• Molecular Formula: C27H32F3N3O3
• Molecular Weight: 503.57 g/mol
• Exact Mass: 503.24
• IUPAC Name: (4aS,5S)-N-[[(2S)-oxolan-2-yl]methyl]-3-(2-phenoxyethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
• SMILES: O=C(NC[C@@H]1CCCO1)[C@H]1Cc2cc(C(F)(F)F)ccc2N2CCN(CCOc3ccccc3)C[C@H]12
• InChI: InChI=1S/C27H32F3N3O3/c28-27(29,30)20-8-9-24-19(15-20)16-23(26(34)31-17-22-7-4-13-35-22)25-18-32(10-11-33(24)25)12-14-36-21-5-2-1-3-6-21/h1-3,5-6,8-9,15,22-23,25H,4,7,10-14,16-18H2,(H,31,34)/t22-,23-,25+/m0/s1
• InChIKey: FYMVXXRPZSBVBD-SONWIMMPSA-N
• XLogP: 3.74
• TPSA: 54.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.57
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (4aS,5S)-N-[[(2S)-oxolan-2-yl]methyl]-3-(2-phenoxyethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?

The IUPAC name of (4aS,5S)-N-[[(2S)-oxolan-2-yl]methyl]-3-(2-phenoxyethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide (CID 98624066) is (4aS,5S)-N-[[(2S)-oxolan-2-yl]methyl]-3-(2-phenoxyethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide.

What is the SMILES notation for (4aS,5S)-N-[[(2S)-oxolan-2-yl]methyl]-3-(2-phenoxyethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?

The canonical SMILES for (4aS,5S)-N-[[(2S)-oxolan-2-yl]methyl]-3-(2-phenoxyethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide is O=C(NC[C@@H]1CCCO1)[C@H]1Cc2cc(C(F)(F)F)ccc2N2CCN(CCOc3ccccc3)C[C@H]12.

What is the InChIKey of (4aS,5S)-N-[[(2S)-oxolan-2-yl]methyl]-3-(2-phenoxyethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?

The InChIKey is FYMVXXRPZSBVBD-SONWIMMPSA-N. The full InChI is InChI=1S/C27H32F3N3O3/c28-27(29,30)20-8-9-24-19(15-20)16-23(26(34)31-17-22-7-4-13-35-22)25-18-32(10-11-33(24)25)12-14-36-21-5-2-1-3-6-21/h1-3,5-6,8-9,15,22-23,25H,4,7,10-14,16-18H2,(H,31,34)/t22-,23-,25+/m0/s1.

What are the key properties of (4aS,5S)-N-[[(2S)-oxolan-2-yl]methyl]-3-(2-phenoxyethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?

(4aS,5S)-N-[[(2S)-oxolan-2-yl]methyl]-3-(2-phenoxyethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide has a molecular weight of 503.57 g/mol, XLogP of 3.74, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,5S)-N-[[(2S)-oxolan-2-yl]methyl]-3-(2-phenoxyethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide is sourced from PubChem (CID 98624066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).