[6-[4-[4-(dimethylamino)butoxy]-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[4-(trifluoromethyl)phenyl]methanone

C30H40F3N3O2 — CID 11685183

IUPAC[6-[4-[4-(dimethylamino)butoxy]-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESCc1c(OCCCCN(C)C)ccc(C2CCCC3CN(C(=O)c4ccc(C(F)(F)F)cc4)CCN32)c1C
InChIInChI=1S/C30H40F3N3O2/c1-21-22(2)28(38-19-6-5-16-34(3)4)15-14-26(21)27-9-7-8-25-20-35(17-18-36(25)27)29(37)23-10-12-24(13-11-23)30(31,32)33/h10-15,25,27H,5-9,16-20H2,1-4H3
InChIKeyNJYXOGHHGLMXGV-UHFFFAOYSA-N
MW531.66 g/mol
LogP6.09
Rot. Bonds8

About [6-[4-[4-(dimethylamino)butoxy]-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[4-(trifluoromethyl)phenyl]methanone

[6-[4-[4-(dimethylamino)butoxy]-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[4-(trifluoromethyl)phenyl]methanone (PubChem CID 11685183) has the molecular formula C30H40F3N3O2 and a molecular weight of 531.66 g/mol. Its IUPAC name is [6-[4-[4-(dimethylamino)butoxy]-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[4-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[6-[4-[4-(dimethylamino)butoxy]-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[4-(trifluoromethyl)phenyl]methanone
PubChem CID11685183
Molecular FormulaC30H40F3N3O2
Molecular Weight531.66 g/mol
Exact Mass531.31
IUPAC Name[6-[4-[4-(dimethylamino)butoxy]-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESCc1c(OCCCCN(C)C)ccc(C2CCCC3CN(C(=O)c4ccc(C(F)(F)F)cc4)CCN32)c1C
InChIInChI=1S/C30H40F3N3O2/c1-21-22(2)28(38-19-6-5-16-34(3)4)15-14-26(21)27-9-7-8-25-20-35(17-18-36(25)27)29(37)23-10-12-24(13-11-23)30(31,32)33/h10-15,25,27H,5-9,16-20H2,1-4H3
InChIKeyNJYXOGHHGLMXGV-UHFFFAOYSA-N
XLogP6.09
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.66
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [6-[4-[4-(dimethylamino)butoxy]-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[4-(trifluoromethyl)phenyl]methanone with MolForge

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Related Compounds

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15-[2-(Dimethylamino)ethyl]-10-ethoxy-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaene-14,16-dione
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Frequently Asked Questions

What is the IUPAC name of [6-[4-[4-(dimethylamino)butoxy]-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[4-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [6-[4-[4-(dimethylamino)butoxy]-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[4-(trifluoromethyl)phenyl]methanone (CID 11685183) is [6-[4-[4-(dimethylamino)butoxy]-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[4-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [6-[4-[4-(dimethylamino)butoxy]-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[4-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [6-[4-[4-(dimethylamino)butoxy]-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[4-(trifluoromethyl)phenyl]methanone is Cc1c(OCCCCN(C)C)ccc(C2CCCC3CN(C(=O)c4ccc(C(F)(F)F)cc4)CCN32)c1C.
What is the InChIKey of [6-[4-[4-(dimethylamino)butoxy]-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[4-(trifluoromethyl)phenyl]methanone?
The InChIKey is NJYXOGHHGLMXGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40F3N3O2/c1-21-22(2)28(38-19-6-5-16-34(3)4)15-14-26(21)27-9-7-8-25-20-35(17-18-36(25)27)29(37)23-10-12-24(13-11-23)30(31,32)33/h10-15,25,27H,5-9,16-20H2,1-4H3.
What are the key properties of [6-[4-[4-(dimethylamino)butoxy]-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[4-(trifluoromethyl)phenyl]methanone?
[6-[4-[4-(dimethylamino)butoxy]-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[4-(trifluoromethyl)phenyl]methanone has a molecular weight of 531.66 g/mol, XLogP of 6.09, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[4-[4-(dimethylamino)butoxy]-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[4-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 11685183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).