[(1R)-1-(4-ethylphenyl)-2-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]ethyl]-dimethylazanium

C21H26F3N2O+ — CID 8796456

IUPAC[(1R)-1-(4-ethylphenyl)-2-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]ethyl]-dimethylazanium
SMILESCCc1ccc([C@H](CNC(=O)Cc2cccc(C(F)(F)F)c2)[NH+](C)C)cc1
InChIInChI=1S/C21H25F3N2O/c1-4-15-8-10-17(11-9-15)19(26(2)3)14-25-20(27)13-16-6-5-7-18(12-16)21(22,23)24/h5-12,19H,4,13-14H2,1-3H3,(H,25,27)/p+1/t19-/m0/s1
InChIKeyVGDMJWZQRPHCNP-IBGZPJMESA-O
MW379.45 g/mol
LogP2.81
Rot. Bonds7

About [(1R)-1-(4-ethylphenyl)-2-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]ethyl]-dimethylazanium

[(1R)-1-(4-ethylphenyl)-2-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]ethyl]-dimethylazanium (PubChem CID 8796456) has the molecular formula C21H26F3N2O+ and a molecular weight of 379.45 g/mol. Its IUPAC name is [(1R)-1-(4-ethylphenyl)-2-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]ethyl]-dimethylazanium.

Molecular Properties

Compound Name[(1R)-1-(4-ethylphenyl)-2-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]ethyl]-dimethylazanium
PubChem CID8796456
Molecular FormulaC21H26F3N2O+
Molecular Weight379.45 g/mol
Exact Mass379.20
IUPAC Name[(1R)-1-(4-ethylphenyl)-2-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]ethyl]-dimethylazanium
SMILESCCc1ccc([C@H](CNC(=O)Cc2cccc(C(F)(F)F)c2)[NH+](C)C)cc1
InChIInChI=1S/C21H25F3N2O/c1-4-15-8-10-17(11-9-15)19(26(2)3)14-25-20(27)13-16-6-5-7-18(12-16)21(22,23)24/h5-12,19H,4,13-14H2,1-3H3,(H,25,27)/p+1/t19-/m0/s1
InChIKeyVGDMJWZQRPHCNP-IBGZPJMESA-O
XLogP2.81
TPSA33.54 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.45
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

N-[(2S)-2-(diethylamino)-2-phenylethyl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 8798590
N-[(2S)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 34964617
1-(4-ethylphenyl)-2-[3-(trifluoromethyl)phenyl]ethanone
CID 63411308
2-[3-(trifluoromethyl)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 26241577
N-[2-(ethylamino)-2-oxoethyl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 9224353
[(1R)-1-[4-(dimethylamino)phenyl]-2-[[2-(3-methylphenyl)acetyl]amino]ethyl]-dimethylazanium
CID 7495970
N-[(2R)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 34972442
[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl] 4-ethylbenzoate
CID 50929609
dimethyl-[(1R)-1-phenyl-2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]azanium
CID 2408731
N-[2-(ethylamino)ethyl]-2-[3-(trifluoromethyl)phenyl]acetamide;hydrochloride
CID 119508394
N-[2-(diethylamino)ethyl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 78773980
N-(4-propan-2-ylphenyl)-2-[3-(trifluoromethyl)phenyl]acetamide
CID 4848940

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(4-ethylphenyl)-2-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]ethyl]-dimethylazanium?
The IUPAC name of [(1R)-1-(4-ethylphenyl)-2-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]ethyl]-dimethylazanium (CID 8796456) is [(1R)-1-(4-ethylphenyl)-2-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]ethyl]-dimethylazanium.
What is the SMILES notation for [(1R)-1-(4-ethylphenyl)-2-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]ethyl]-dimethylazanium?
The canonical SMILES for [(1R)-1-(4-ethylphenyl)-2-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]ethyl]-dimethylazanium is CCc1ccc([C@H](CNC(=O)Cc2cccc(C(F)(F)F)c2)[NH+](C)C)cc1.
What is the InChIKey of [(1R)-1-(4-ethylphenyl)-2-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]ethyl]-dimethylazanium?
The InChIKey is VGDMJWZQRPHCNP-IBGZPJMESA-O. The full InChI is InChI=1S/C21H25F3N2O/c1-4-15-8-10-17(11-9-15)19(26(2)3)14-25-20(27)13-16-6-5-7-18(12-16)21(22,23)24/h5-12,19H,4,13-14H2,1-3H3,(H,25,27)/p+1/t19-/m0/s1.
What are the key properties of [(1R)-1-(4-ethylphenyl)-2-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]ethyl]-dimethylazanium?
[(1R)-1-(4-ethylphenyl)-2-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]ethyl]-dimethylazanium has a molecular weight of 379.45 g/mol, XLogP of 2.81, 7 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(4-ethylphenyl)-2-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]ethyl]-dimethylazanium is sourced from PubChem (CID 8796456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).