[(6R)-6-[4-[4-[2-hydroxyethyl(methyl)amino]butoxy]-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[2-(trifluoromethyl)pyrimidin-5-yl]methanone

C29H40F3N5O3 — CID 143169518

About [(6R)-6-[4-[4-[2-hydroxyethyl(methyl)amino]butoxy]-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[2-(trifluoromethyl)pyrimidin-5-yl]methanone

[(6R)-6-[4-[4-[2-hydroxyethyl(methyl)amino]butoxy]-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[2-(trifluoromethyl)pyrimidin-5-yl]methanone (PubChem CID 143169518) has the molecular formula C29H40F3N5O3 and a molecular weight of 563.67 g/mol. Its IUPAC name is [(6R)-6-[4-[4-[2-hydroxyethyl(methyl)amino]butoxy]-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[2-(trifluoromethyl)pyrimidin-5-yl]methanone.

Molecular Properties

• Compound Name: [(6R)-6-[4-[4-[2-hydroxyethyl(methyl)amino]butoxy]-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[2-(trifluoromethyl)pyrimidin-5-yl]methanone
• PubChem CID: 143169518
• Molecular Formula: C29H40F3N5O3
• Molecular Weight: 563.67 g/mol
• Exact Mass: 563.31
• IUPAC Name: [(6R)-6-[4-[4-[2-hydroxyethyl(methyl)amino]butoxy]-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[2-(trifluoromethyl)pyrimidin-5-yl]methanone
• SMILES: Cc1c(OCCCCN(C)CCO)ccc([C@H]2CCCC3CN(C(=O)c4cnc(C(F)(F)F)nc4)CCN32)c1C
• InChI: InChI=1S/C29H40F3N5O3/c1-20-21(2)26(40-16-5-4-11-35(3)14-15-38)10-9-24(20)25-8-6-7-23-19-36(12-13-37(23)25)27(39)22-17-33-28(34-18-22)29(30,31)32/h9-10,17-18,23,25,38H,4-8,11-16,19H2,1-3H3/t23?,25-/m1/s1
• InChIKey: KYBZEVMNITYQEJ-XSWBTSGESA-N
• XLogP: 4.25
• TPSA: 82.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.67
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(6R)-6-[4-[4-[2-hydroxyethyl(methyl)amino]butoxy]-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[2-(trifluoromethyl)pyrimidin-5-yl]methanone?

The IUPAC name of [(6R)-6-[4-[4-[2-hydroxyethyl(methyl)amino]butoxy]-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[2-(trifluoromethyl)pyrimidin-5-yl]methanone (CID 143169518) is [(6R)-6-[4-[4-[2-hydroxyethyl(methyl)amino]butoxy]-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[2-(trifluoromethyl)pyrimidin-5-yl]methanone.

What is the SMILES notation for [(6R)-6-[4-[4-[2-hydroxyethyl(methyl)amino]butoxy]-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[2-(trifluoromethyl)pyrimidin-5-yl]methanone?

The canonical SMILES for [(6R)-6-[4-[4-[2-hydroxyethyl(methyl)amino]butoxy]-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[2-(trifluoromethyl)pyrimidin-5-yl]methanone is Cc1c(OCCCCN(C)CCO)ccc([C@H]2CCCC3CN(C(=O)c4cnc(C(F)(F)F)nc4)CCN32)c1C.

What is the InChIKey of [(6R)-6-[4-[4-[2-hydroxyethyl(methyl)amino]butoxy]-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[2-(trifluoromethyl)pyrimidin-5-yl]methanone?

The InChIKey is KYBZEVMNITYQEJ-XSWBTSGESA-N. The full InChI is InChI=1S/C29H40F3N5O3/c1-20-21(2)26(40-16-5-4-11-35(3)14-15-38)10-9-24(20)25-8-6-7-23-19-36(12-13-37(23)25)27(39)22-17-33-28(34-18-22)29(30,31)32/h9-10,17-18,23,25,38H,4-8,11-16,19H2,1-3H3/t23?,25-/m1/s1.

What are the key properties of [(6R)-6-[4-[4-[2-hydroxyethyl(methyl)amino]butoxy]-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[2-(trifluoromethyl)pyrimidin-5-yl]methanone?

[(6R)-6-[4-[4-[2-hydroxyethyl(methyl)amino]butoxy]-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[2-(trifluoromethyl)pyrimidin-5-yl]methanone has a molecular weight of 563.67 g/mol, XLogP of 4.25, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(6R)-6-[4-[4-[2-hydroxyethyl(methyl)amino]butoxy]-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[2-(trifluoromethyl)pyrimidin-5-yl]methanone is sourced from PubChem (CID 143169518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).