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

C28H27F4N3O2 — CID 129428428

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

(4aS,5R)-N-[(2-fluorophenyl)methyl]-3-(3-methoxyphenyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide (PubChem CID 129428428) has the molecular formula C28H27F4N3O2 and a molecular weight of 513.54 g/mol. Its IUPAC name is (4aS,5R)-N-[(2-fluorophenyl)methyl]-3-(3-methoxyphenyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide.

Molecular Properties

• Compound Name: (4aS,5R)-N-[(2-fluorophenyl)methyl]-3-(3-methoxyphenyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
• PubChem CID: 129428428
• Molecular Formula: C28H27F4N3O2
• Molecular Weight: 513.54 g/mol
• Exact Mass: 513.20
• IUPAC Name: (4aS,5R)-N-[(2-fluorophenyl)methyl]-3-(3-methoxyphenyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
• SMILES: COc1cccc(N2CCN3c4ccc(C(F)(F)F)cc4C[C@@H](C(=O)NCc4ccccc4F)[C@H]3C2)c1
• InChI: InChI=1S/C28H27F4N3O2/c1-37-22-7-4-6-21(15-22)34-11-12-35-25-10-9-20(28(30,31)32)13-19(25)14-23(26(35)17-34)27(36)33-16-18-5-2-3-8-24(18)29/h2-10,13,15,23,26H,11-12,14,16-17H2,1H3,(H,33,36)/t23-,26-/m1/s1
• InChIKey: YPIIMYOBUGENSG-ZEQKJWHPSA-N
• XLogP: 5.04
• TPSA: 44.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.54
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (4aS,5R)-N-[(2-fluorophenyl)methyl]-3-(3-methoxyphenyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide (CID 129428428) is (4aS,5R)-N-[(2-fluorophenyl)methyl]-3-(3-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-fluorophenyl)methyl]-3-(3-methoxyphenyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?

The canonical SMILES for (4aS,5R)-N-[(2-fluorophenyl)methyl]-3-(3-methoxyphenyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide is COc1cccc(N2CCN3c4ccc(C(F)(F)F)cc4C[C@@H](C(=O)NCc4ccccc4F)[C@H]3C2)c1.

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

The InChIKey is YPIIMYOBUGENSG-ZEQKJWHPSA-N. The full InChI is InChI=1S/C28H27F4N3O2/c1-37-22-7-4-6-21(15-22)34-11-12-35-25-10-9-20(28(30,31)32)13-19(25)14-23(26(35)17-34)27(36)33-16-18-5-2-3-8-24(18)29/h2-10,13,15,23,26H,11-12,14,16-17H2,1H3,(H,33,36)/t23-,26-/m1/s1.

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

(4aS,5R)-N-[(2-fluorophenyl)methyl]-3-(3-methoxyphenyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide has a molecular weight of 513.54 g/mol, XLogP of 5.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,5R)-N-[(2-fluorophenyl)methyl]-3-(3-methoxyphenyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide is sourced from PubChem (CID 129428428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).