ethane;6-[4-[2-(2-methoxyethoxy)ethoxy]-2,3-dimethylphenyl]-2-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine;6-(trifluoromethyl)pyridine-3-carbaldehyde

C31H46F3N3O4 — CID 143169307

IUPACethane;6-[4-[2-(2-methoxyethoxy)ethoxy]-2,3-dimethylphenyl]-2-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine;6-(trifluoromethyl)pyridine-3-carbaldehyde
SMILESCC.COCCOCCOc1ccc(C2CCCC3CN(C)CCN32)c(C)c1C.O=Cc1ccc(C(F)(F)F)nc1
InChIInChI=1S/C22H36N2O3.C7H4F3NO.C2H6/c1-17-18(2)22(27-15-14-26-13-12-25-4)9-8-20(17)21-7-5-6-19-16-23(3)10-11-24(19)21;8-7(9,10)6-2-1-5(4-12)3-11-6;1-2/h8-9,19,21H,5-7,10-16H2,1-4H3;1-4H;1-2H3
InChIKeyRRNAKURGVGSLDG-UHFFFAOYSA-N
MW581.72 g/mol
LogP6.13
Rot. Bonds9

About ethane;6-[4-[2-(2-methoxyethoxy)ethoxy]-2,3-dimethylphenyl]-2-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine;6-(trifluoromethyl)pyridine-3-carbaldehyde

ethane;6-[4-[2-(2-methoxyethoxy)ethoxy]-2,3-dimethylphenyl]-2-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine;6-(trifluoromethyl)pyridine-3-carbaldehyde (PubChem CID 143169307) has the molecular formula C31H46F3N3O4 and a molecular weight of 581.72 g/mol. Its IUPAC name is ethane;6-[4-[2-(2-methoxyethoxy)ethoxy]-2,3-dimethylphenyl]-2-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine;6-(trifluoromethyl)pyridine-3-carbaldehyde.

Molecular Properties

Compound Nameethane;6-[4-[2-(2-methoxyethoxy)ethoxy]-2,3-dimethylphenyl]-2-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine;6-(trifluoromethyl)pyridine-3-carbaldehyde
PubChem CID143169307
Molecular FormulaC31H46F3N3O4
Molecular Weight581.72 g/mol
Exact Mass581.34
IUPAC Nameethane;6-[4-[2-(2-methoxyethoxy)ethoxy]-2,3-dimethylphenyl]-2-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine;6-(trifluoromethyl)pyridine-3-carbaldehyde
SMILESCC.COCCOCCOc1ccc(C2CCCC3CN(C)CCN32)c(C)c1C.O=Cc1ccc(C(F)(F)F)nc1
InChIInChI=1S/C22H36N2O3.C7H4F3NO.C2H6/c1-17-18(2)22(27-15-14-26-13-12-25-4)9-8-20(17)21-7-5-6-19-16-23(3)10-11-24(19)21;8-7(9,10)6-2-1-5(4-12)3-11-6;1-2/h8-9,19,21H,5-7,10-16H2,1-4H3;1-4H;1-2H3
InChIKeyRRNAKURGVGSLDG-UHFFFAOYSA-N
XLogP6.13
TPSA64.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.72
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethane;6-[4-[2-(2-methoxyethoxy)ethoxy]-2,3-dimethylphenyl]-2-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine;6-(trifluoromethyl)pyridine-3-carbaldehyde with MolForge

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Related Compounds

[4-(1-Methylpiperidin-4-yl)piperazin-1-yl]-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]methanone
CID 172437271
4-(6-Methylpyridine-3-carbonyl)-7-[(1,2,3,4-tetrahydroisoquinolin-2-YL)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
CID 91912145
6-Phenyl-4-pyridin-2-yl-9-oxa-5-azatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),2,4,6,11,13,15,17-octaen-8-one
CID 15472017
[2-(5,6,7,8-Tetrahydronaphthalen-2-yloxymethyl)morpholin-4-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone
CID 46100177
5-{[4-(4-{[1-(1-Methylethyl)-4-piperidinyl]oxy}phenyl)-1-piperidinyl]carbonyl}-2-(trifluoromethyl)pyridine
CID 11408904
{(6R,9aS)-6-(2,3-dimethyl-4-propoxyphenyl)-hexahydro-1H-pyrido[1,2-a]pyrazin-2(6H)-yl}-(6-(trifluoromethyl)pyridin-3-yl)methanone
CID 11525777
[(6R,9aS)-6-(4-ethoxy-2,3-dimethylphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[6-(trifluoromethyl)pyridin-3-yl]methanone
CID 11554417
[(6R,9aS)-6-[4-[(2S)-2-hydroxypropoxy]-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[6-(trifluoromethyl)pyridin-3-yl]methanone
CID 11598375
[(6R,9aS)-6-[4-(2-methoxyethoxy)-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[6-(trifluoromethyl)pyridin-3-yl]methanone
CID 11612885
((6R,9aS)-6-[4-(2-hydroxy-ethoxy)-2,3-dimethyl-phenyl]-octahydro-pyrido[1,2-a]pyrazin-2-yl)-(6-trifluoromethyl-pyridin-3-yl)-methanone
CID 11641472
1-[4-[(6R,9aS)-2-[6-(trifluoromethyl)pyridine-3-carbonyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-6-yl]-2,3-dimethylphenoxy]propan-2-one
CID 11677549
[4-[1-(4-Methoxy-2,3-dimethylphenyl)ethyl]piperazin-1-yl]-[6-(trifluoromethyl)pyridin-3-yl]methanone
CID 11683222

Frequently Asked Questions

What is the IUPAC name of ethane;6-[4-[2-(2-methoxyethoxy)ethoxy]-2,3-dimethylphenyl]-2-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine;6-(trifluoromethyl)pyridine-3-carbaldehyde?
The IUPAC name of ethane;6-[4-[2-(2-methoxyethoxy)ethoxy]-2,3-dimethylphenyl]-2-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine;6-(trifluoromethyl)pyridine-3-carbaldehyde (CID 143169307) is ethane;6-[4-[2-(2-methoxyethoxy)ethoxy]-2,3-dimethylphenyl]-2-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine;6-(trifluoromethyl)pyridine-3-carbaldehyde.
What is the SMILES notation for ethane;6-[4-[2-(2-methoxyethoxy)ethoxy]-2,3-dimethylphenyl]-2-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine;6-(trifluoromethyl)pyridine-3-carbaldehyde?
The canonical SMILES for ethane;6-[4-[2-(2-methoxyethoxy)ethoxy]-2,3-dimethylphenyl]-2-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine;6-(trifluoromethyl)pyridine-3-carbaldehyde is CC.COCCOCCOc1ccc(C2CCCC3CN(C)CCN32)c(C)c1C.O=Cc1ccc(C(F)(F)F)nc1.
What is the InChIKey of ethane;6-[4-[2-(2-methoxyethoxy)ethoxy]-2,3-dimethylphenyl]-2-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine;6-(trifluoromethyl)pyridine-3-carbaldehyde?
The InChIKey is RRNAKURGVGSLDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N2O3.C7H4F3NO.C2H6/c1-17-18(2)22(27-15-14-26-13-12-25-4)9-8-20(17)21-7-5-6-19-16-23(3)10-11-24(19)21;8-7(9,10)6-2-1-5(4-12)3-11-6;1-2/h8-9,19,21H,5-7,10-16H2,1-4H3;1-4H;1-2H3.
What are the key properties of ethane;6-[4-[2-(2-methoxyethoxy)ethoxy]-2,3-dimethylphenyl]-2-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine;6-(trifluoromethyl)pyridine-3-carbaldehyde?
ethane;6-[4-[2-(2-methoxyethoxy)ethoxy]-2,3-dimethylphenyl]-2-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine;6-(trifluoromethyl)pyridine-3-carbaldehyde has a molecular weight of 581.72 g/mol, XLogP of 6.13, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;6-[4-[2-(2-methoxyethoxy)ethoxy]-2,3-dimethylphenyl]-2-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine;6-(trifluoromethyl)pyridine-3-carbaldehyde is sourced from PubChem (CID 143169307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).