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

C28H36F3N3O2 — CID 11620353

IUPAC[6-[4-[2-(dimethylamino)ethoxy]-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESCc1c(OCCN(C)C)ccc(C2CCCC3CN(C(=O)c4ccc(C(F)(F)F)cc4)CCN32)c1C
InChIInChI=1S/C28H36F3N3O2/c1-19-20(2)26(36-17-16-32(3)4)13-12-24(19)25-7-5-6-23-18-33(14-15-34(23)25)27(35)21-8-10-22(11-9-21)28(29,30)31/h8-13,23,25H,5-7,14-18H2,1-4H3
InChIKeyLSKVZPCVCASFEN-UHFFFAOYSA-N
MW503.61 g/mol
LogP5.31
Rot. Bonds6

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

[6-[4-[2-(dimethylamino)ethoxy]-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[4-(trifluoromethyl)phenyl]methanone (PubChem CID 11620353) has the molecular formula C28H36F3N3O2 and a molecular weight of 503.61 g/mol. Its IUPAC name is [6-[4-[2-(dimethylamino)ethoxy]-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-[2-(dimethylamino)ethoxy]-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[4-(trifluoromethyl)phenyl]methanone
PubChem CID11620353
Molecular FormulaC28H36F3N3O2
Molecular Weight503.61 g/mol
Exact Mass503.28
IUPAC Name[6-[4-[2-(dimethylamino)ethoxy]-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESCc1c(OCCN(C)C)ccc(C2CCCC3CN(C(=O)c4ccc(C(F)(F)F)cc4)CCN32)c1C
InChIInChI=1S/C28H36F3N3O2/c1-19-20(2)26(36-17-16-32(3)4)13-12-24(19)25-7-5-6-23-18-33(14-15-34(23)25)27(35)21-8-10-22(11-9-21)28(29,30)31/h8-13,23,25H,5-7,14-18H2,1-4H3
InChIKeyLSKVZPCVCASFEN-UHFFFAOYSA-N
XLogP5.31
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.61
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [6-[4-[2-(dimethylamino)ethoxy]-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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Frequently Asked Questions

What is the IUPAC name of [6-[4-[2-(dimethylamino)ethoxy]-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-[2-(dimethylamino)ethoxy]-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[4-(trifluoromethyl)phenyl]methanone (CID 11620353) is [6-[4-[2-(dimethylamino)ethoxy]-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-[2-(dimethylamino)ethoxy]-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-[2-(dimethylamino)ethoxy]-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[4-(trifluoromethyl)phenyl]methanone is Cc1c(OCCN(C)C)ccc(C2CCCC3CN(C(=O)c4ccc(C(F)(F)F)cc4)CCN32)c1C.
What is the InChIKey of [6-[4-[2-(dimethylamino)ethoxy]-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 LSKVZPCVCASFEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36F3N3O2/c1-19-20(2)26(36-17-16-32(3)4)13-12-24(19)25-7-5-6-23-18-33(14-15-34(23)25)27(35)21-8-10-22(11-9-21)28(29,30)31/h8-13,23,25H,5-7,14-18H2,1-4H3.
What are the key properties of [6-[4-[2-(dimethylamino)ethoxy]-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[4-(trifluoromethyl)phenyl]methanone?
[6-[4-[2-(dimethylamino)ethoxy]-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 503.61 g/mol, XLogP of 5.31, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[4-[2-(dimethylamino)ethoxy]-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 11620353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).