2-[(4aS,5R)-5-(pyrrolidine-1-carbonyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl]-1-morpholin-4-ylethanone

C24H31F3N4O3 — CID 93123712

About 2-[(4aS,5R)-5-(pyrrolidine-1-carbonyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl]-1-morpholin-4-ylethanone

2-[(4aS,5R)-5-(pyrrolidine-1-carbonyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl]-1-morpholin-4-ylethanone (PubChem CID 93123712) has the molecular formula C24H31F3N4O3 and a molecular weight of 480.53 g/mol. Its IUPAC name is 2-[(4aS,5R)-5-(pyrrolidine-1-carbonyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl]-1-morpholin-4-ylethanone.

Molecular Properties

• Compound Name: 2-[(4aS,5R)-5-(pyrrolidine-1-carbonyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl]-1-morpholin-4-ylethanone
• PubChem CID: 93123712
• Molecular Formula: C24H31F3N4O3
• Molecular Weight: 480.53 g/mol
• Exact Mass: 480.23
• IUPAC Name: 2-[(4aS,5R)-5-(pyrrolidine-1-carbonyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl]-1-morpholin-4-ylethanone
• SMILES: O=C(CN1CCN2c3ccc(C(F)(F)F)cc3C[C@@H](C(=O)N3CCCC3)[C@H]2C1)N1CCOCC1
• InChI: InChI=1S/C24H31F3N4O3/c25-24(26,27)18-3-4-20-17(13-18)14-19(23(33)30-5-1-2-6-30)21-15-28(7-8-31(20)21)16-22(32)29-9-11-34-12-10-29/h3-4,13,19,21H,1-2,5-12,14-16H2/t19-,21-/m1/s1
• InChIKey: IFZCCWLFQHDYEH-TZIWHRDSSA-N
• XLogP: 1.85
• TPSA: 56.33 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.53
LogP ≤ 5	1.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(4aS,5R)-5-(pyrrolidine-1-carbonyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl]-1-morpholin-4-ylethanone?

The IUPAC name of 2-[(4aS,5R)-5-(pyrrolidine-1-carbonyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl]-1-morpholin-4-ylethanone (CID 93123712) is 2-[(4aS,5R)-5-(pyrrolidine-1-carbonyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl]-1-morpholin-4-ylethanone.

What is the SMILES notation for 2-[(4aS,5R)-5-(pyrrolidine-1-carbonyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl]-1-morpholin-4-ylethanone?

The canonical SMILES for 2-[(4aS,5R)-5-(pyrrolidine-1-carbonyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl]-1-morpholin-4-ylethanone is O=C(CN1CCN2c3ccc(C(F)(F)F)cc3C[C@@H](C(=O)N3CCCC3)[C@H]2C1)N1CCOCC1.

What is the InChIKey of 2-[(4aS,5R)-5-(pyrrolidine-1-carbonyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl]-1-morpholin-4-ylethanone?

The InChIKey is IFZCCWLFQHDYEH-TZIWHRDSSA-N. The full InChI is InChI=1S/C24H31F3N4O3/c25-24(26,27)18-3-4-20-17(13-18)14-19(23(33)30-5-1-2-6-30)21-15-28(7-8-31(20)21)16-22(32)29-9-11-34-12-10-29/h3-4,13,19,21H,1-2,5-12,14-16H2/t19-,21-/m1/s1.

What are the key properties of 2-[(4aS,5R)-5-(pyrrolidine-1-carbonyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl]-1-morpholin-4-ylethanone?

2-[(4aS,5R)-5-(pyrrolidine-1-carbonyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl]-1-morpholin-4-ylethanone has a molecular weight of 480.53 g/mol, XLogP of 1.85, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4aS,5R)-5-(pyrrolidine-1-carbonyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl]-1-morpholin-4-ylethanone is sourced from PubChem (CID 93123712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).