2-[(1S,3R)-3-[[(3R)-1-ethoxypentan-3-yl]amino]cyclopentanecarbonyl]-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one;propane

C25H40F3N3O3 — CID 143085699

About 2-[(1S,3R)-3-[[(3R)-1-ethoxypentan-3-yl]amino]cyclopentanecarbonyl]-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one;propane

2-[(1S,3R)-3-[[(3R)-1-ethoxypentan-3-yl]amino]cyclopentanecarbonyl]-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one;propane (PubChem CID 143085699) has the molecular formula C25H40F3N3O3 and a molecular weight of 487.61 g/mol. Its IUPAC name is 2-[(1S,3R)-3-[[(3R)-1-ethoxypentan-3-yl]amino]cyclopentanecarbonyl]-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one;propane.

Molecular Properties

• Compound Name: 2-[(1S,3R)-3-[[(3R)-1-ethoxypentan-3-yl]amino]cyclopentanecarbonyl]-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one;propane
• PubChem CID: 143085699
• Molecular Formula: C25H40F3N3O3
• Molecular Weight: 487.61 g/mol
• Exact Mass: 487.30
• IUPAC Name: 2-[(1S,3R)-3-[[(3R)-1-ethoxypentan-3-yl]amino]cyclopentanecarbonyl]-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one;propane
• SMILES: CCC.CCOCC[C@@H](CC)N[C@@H]1CC[C@H](C(=O)N2CCn3c(cc(C(F)(F)F)cc3=O)C2)C1
• InChI: InChI=1S/C22H32F3N3O3.C3H8/c1-3-17(7-10-31-4-2)26-18-6-5-15(11-18)21(30)27-8-9-28-19(14-27)12-16(13-20(28)29)22(23,24)25;1-3-2/h12-13,15,17-18,26H,3-11,14H2,1-2H3;3H2,1-2H3/t15-,17+,18+;/m0./s1
• InChIKey: WQBJMFWXGLPJFI-FLCXFYETSA-N
• XLogP: 4.59
• TPSA: 63.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.61
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,3R)-3-[[(3R)-1-ethoxypentan-3-yl]amino]cyclopentanecarbonyl]-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one;propane?

The IUPAC name of 2-[(1S,3R)-3-[[(3R)-1-ethoxypentan-3-yl]amino]cyclopentanecarbonyl]-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one;propane (CID 143085699) is 2-[(1S,3R)-3-[[(3R)-1-ethoxypentan-3-yl]amino]cyclopentanecarbonyl]-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one;propane.

What is the SMILES notation for 2-[(1S,3R)-3-[[(3R)-1-ethoxypentan-3-yl]amino]cyclopentanecarbonyl]-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one;propane?

The canonical SMILES for 2-[(1S,3R)-3-[[(3R)-1-ethoxypentan-3-yl]amino]cyclopentanecarbonyl]-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one;propane is CCC.CCOCC[C@@H](CC)N[C@@H]1CC[C@H](C(=O)N2CCn3c(cc(C(F)(F)F)cc3=O)C2)C1.

What is the InChIKey of 2-[(1S,3R)-3-[[(3R)-1-ethoxypentan-3-yl]amino]cyclopentanecarbonyl]-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one;propane?

The InChIKey is WQBJMFWXGLPJFI-FLCXFYETSA-N. The full InChI is InChI=1S/C22H32F3N3O3.C3H8/c1-3-17(7-10-31-4-2)26-18-6-5-15(11-18)21(30)27-8-9-28-19(14-27)12-16(13-20(28)29)22(23,24)25;1-3-2/h12-13,15,17-18,26H,3-11,14H2,1-2H3;3H2,1-2H3/t15-,17+,18+;/m0./s1.

What are the key properties of 2-[(1S,3R)-3-[[(3R)-1-ethoxypentan-3-yl]amino]cyclopentanecarbonyl]-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one;propane?

2-[(1S,3R)-3-[[(3R)-1-ethoxypentan-3-yl]amino]cyclopentanecarbonyl]-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one;propane has a molecular weight of 487.61 g/mol, XLogP of 4.59, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S,3R)-3-[[(3R)-1-ethoxypentan-3-yl]amino]cyclopentanecarbonyl]-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one;propane is sourced from PubChem (CID 143085699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).