(4aR,5R)-3-(4-methoxyphenyl)-N-(pyridin-3-ylmethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide

C27H27F3N4O2 — CID 98623719

About (4aR,5R)-3-(4-methoxyphenyl)-N-(pyridin-3-ylmethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide

(4aR,5R)-3-(4-methoxyphenyl)-N-(pyridin-3-ylmethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide (PubChem CID 98623719) has the molecular formula C27H27F3N4O2 and a molecular weight of 496.53 g/mol. Its IUPAC name is (4aR,5R)-3-(4-methoxyphenyl)-N-(pyridin-3-ylmethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide.

Molecular Properties

• Compound Name: (4aR,5R)-3-(4-methoxyphenyl)-N-(pyridin-3-ylmethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
• PubChem CID: 98623719
• Molecular Formula: C27H27F3N4O2
• Molecular Weight: 496.53 g/mol
• Exact Mass: 496.21
• IUPAC Name: (4aR,5R)-3-(4-methoxyphenyl)-N-(pyridin-3-ylmethyl)-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)NCc4cccnc4)[C@@H]3C2)cc1
• InChI: InChI=1S/C27H27F3N4O2/c1-36-22-7-5-21(6-8-22)33-11-12-34-24-9-4-20(27(28,29)30)13-19(24)14-23(25(34)17-33)26(35)32-16-18-3-2-10-31-15-18/h2-10,13,15,23,25H,11-12,14,16-17H2,1H3,(H,32,35)/t23-,25+/m1/s1
• InChIKey: LCQQBSDQSFFKDT-NOZRDPDXSA-N
• XLogP: 4.29
• TPSA: 57.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.53
LogP ≤ 5	4.29
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 (4aR,5R)-3-(4-methoxyphenyl)-N-(pyridin-3-ylmethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?

The IUPAC name of (4aR,5R)-3-(4-methoxyphenyl)-N-(pyridin-3-ylmethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide (CID 98623719) is (4aR,5R)-3-(4-methoxyphenyl)-N-(pyridin-3-ylmethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide.

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

The canonical SMILES for (4aR,5R)-3-(4-methoxyphenyl)-N-(pyridin-3-ylmethyl)-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)NCc4cccnc4)[C@@H]3C2)cc1.

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

The InChIKey is LCQQBSDQSFFKDT-NOZRDPDXSA-N. The full InChI is InChI=1S/C27H27F3N4O2/c1-36-22-7-5-21(6-8-22)33-11-12-34-24-9-4-20(27(28,29)30)13-19(24)14-23(25(34)17-33)26(35)32-16-18-3-2-10-31-15-18/h2-10,13,15,23,25H,11-12,14,16-17H2,1H3,(H,32,35)/t23-,25+/m1/s1.

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

(4aR,5R)-3-(4-methoxyphenyl)-N-(pyridin-3-ylmethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide has a molecular weight of 496.53 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4aR,5R)-3-(4-methoxyphenyl)-N-(pyridin-3-ylmethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide is sourced from PubChem (CID 98623719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).