2-(3,5-dimethoxyphenyl)-5-[methyl-[2-[3-(trifluoromethyl)phenyl]ethyl]amino]-2-propan-2-ylpentanal

C26H34F3NO3 — CID 57220282

IUPAC2-(3,5-dimethoxyphenyl)-5-[methyl-[2-[3-(trifluoromethyl)phenyl]ethyl]amino]-2-propan-2-ylpentanal
SMILESCOc1cc(OC)cc(C(C=O)(CCCN(C)CCc2cccc(C(F)(F)F)c2)C(C)C)c1
InChIInChI=1S/C26H34F3NO3/c1-19(2)25(18-31,22-15-23(32-4)17-24(16-22)33-5)11-7-12-30(3)13-10-20-8-6-9-21(14-20)26(27,28)29/h6,8-9,14-19H,7,10-13H2,1-5H3
InChIKeyUUEVKDZMPQFGJY-UHFFFAOYSA-N
MW465.56 g/mol
LogP5.77
Rot. Bonds12

About 2-(3,5-dimethoxyphenyl)-5-[methyl-[2-[3-(trifluoromethyl)phenyl]ethyl]amino]-2-propan-2-ylpentanal

2-(3,5-dimethoxyphenyl)-5-[methyl-[2-[3-(trifluoromethyl)phenyl]ethyl]amino]-2-propan-2-ylpentanal (PubChem CID 57220282) has the molecular formula C26H34F3NO3 and a molecular weight of 465.56 g/mol. Its IUPAC name is 2-(3,5-dimethoxyphenyl)-5-[methyl-[2-[3-(trifluoromethyl)phenyl]ethyl]amino]-2-propan-2-ylpentanal.

Molecular Properties

Compound Name2-(3,5-dimethoxyphenyl)-5-[methyl-[2-[3-(trifluoromethyl)phenyl]ethyl]amino]-2-propan-2-ylpentanal
PubChem CID57220282
Molecular FormulaC26H34F3NO3
Molecular Weight465.56 g/mol
Exact Mass465.25
IUPAC Name2-(3,5-dimethoxyphenyl)-5-[methyl-[2-[3-(trifluoromethyl)phenyl]ethyl]amino]-2-propan-2-ylpentanal
SMILESCOc1cc(OC)cc(C(C=O)(CCCN(C)CCc2cccc(C(F)(F)F)c2)C(C)C)c1
InChIInChI=1S/C26H34F3NO3/c1-19(2)25(18-31,22-15-23(32-4)17-24(16-22)33-5)11-7-12-30(3)13-10-20-8-6-9-21(14-20)26(27,28)29/h6,8-9,14-19H,7,10-13H2,1-5H3
InChIKeyUUEVKDZMPQFGJY-UHFFFAOYSA-N
XLogP5.77
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.56
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-chlorophenyl)methyl]-N-methyl-2-[3-(trifluoromethyl)phenyl]ethanamine
CID 13478469
2-[3-(trifluoromethyl)phenyl]ethyl formate
CID 87333633
5-[2-(3,5-diethoxyphenyl)ethyl-methylamino]-2-(3,5-dimethoxyphenyl)-2-propan-2-ylpentanenitrile;hydrochloride
CID 22158460
N-[(3,5-dimethoxyphenyl)methyl]-1-[3-(trifluoromethyl)phenyl]methanamine;oxalic acid
CID 17367770
4-[2-(3-methoxyphenyl)ethyl-methylamino]butanoic acid
CID 115218804
(2S)-N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-[3-(trifluoromethyl)phenyl]butan-2-amine
CID 20642616
2-methyl-3-[methyl-[3-[3-(trifluoromethyl)phenoxy]propyl]amino]propanoic acid
CID 122120229
N-(2-methoxyethyl)-3-[3-(trifluoromethyl)phenyl]propan-1-amine
CID 55134831
(2S)-4-(4-methoxyphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]butan-2-amine
CID 30982638
1-[[(S)-(3-methoxyphenyl)methylsulfinyl]methyl]-3-(trifluoromethyl)benzene
CID 94812111
formaldehyde;3-[3-(trifluoromethyl)phenyl]propanal
CID 174932519
ethane;methyl 3-[2-[[4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexyl]-methylamino]ethyl]benzoate
CID 145169105

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethoxyphenyl)-5-[methyl-[2-[3-(trifluoromethyl)phenyl]ethyl]amino]-2-propan-2-ylpentanal?
The IUPAC name of 2-(3,5-dimethoxyphenyl)-5-[methyl-[2-[3-(trifluoromethyl)phenyl]ethyl]amino]-2-propan-2-ylpentanal (CID 57220282) is 2-(3,5-dimethoxyphenyl)-5-[methyl-[2-[3-(trifluoromethyl)phenyl]ethyl]amino]-2-propan-2-ylpentanal.
What is the SMILES notation for 2-(3,5-dimethoxyphenyl)-5-[methyl-[2-[3-(trifluoromethyl)phenyl]ethyl]amino]-2-propan-2-ylpentanal?
The canonical SMILES for 2-(3,5-dimethoxyphenyl)-5-[methyl-[2-[3-(trifluoromethyl)phenyl]ethyl]amino]-2-propan-2-ylpentanal is COc1cc(OC)cc(C(C=O)(CCCN(C)CCc2cccc(C(F)(F)F)c2)C(C)C)c1.
What is the InChIKey of 2-(3,5-dimethoxyphenyl)-5-[methyl-[2-[3-(trifluoromethyl)phenyl]ethyl]amino]-2-propan-2-ylpentanal?
The InChIKey is UUEVKDZMPQFGJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34F3NO3/c1-19(2)25(18-31,22-15-23(32-4)17-24(16-22)33-5)11-7-12-30(3)13-10-20-8-6-9-21(14-20)26(27,28)29/h6,8-9,14-19H,7,10-13H2,1-5H3.
What are the key properties of 2-(3,5-dimethoxyphenyl)-5-[methyl-[2-[3-(trifluoromethyl)phenyl]ethyl]amino]-2-propan-2-ylpentanal?
2-(3,5-dimethoxyphenyl)-5-[methyl-[2-[3-(trifluoromethyl)phenyl]ethyl]amino]-2-propan-2-ylpentanal has a molecular weight of 465.56 g/mol, XLogP of 5.77, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethoxyphenyl)-5-[methyl-[2-[3-(trifluoromethyl)phenyl]ethyl]amino]-2-propan-2-ylpentanal is sourced from PubChem (CID 57220282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).