methyl 2-[[1-(3,4-dimethoxyphenyl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]acetate

C21H24F3NO4 — CID 145469246

IUPACmethyl 2-[[1-(3,4-dimethoxyphenyl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]acetate
SMILESCOC(=O)CNC(CCc1ccc(C(F)(F)F)cc1)c1ccc(OC)c(OC)c1
InChIInChI=1S/C21H24F3NO4/c1-27-18-11-7-15(12-19(18)28-2)17(25-13-20(26)29-3)10-6-14-4-8-16(9-5-14)21(22,23)24/h4-5,7-9,11-12,17,25H,6,10,13H2,1-3H3
InChIKeyWEQQGESHIWVCOI-UHFFFAOYSA-N
MW411.42 g/mol
LogP4.16
Rot. Bonds9

About methyl 2-[[1-(3,4-dimethoxyphenyl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]acetate

methyl 2-[[1-(3,4-dimethoxyphenyl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]acetate (PubChem CID 145469246) has the molecular formula C21H24F3NO4 and a molecular weight of 411.42 g/mol. Its IUPAC name is methyl 2-[[1-(3,4-dimethoxyphenyl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[1-(3,4-dimethoxyphenyl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]acetate
PubChem CID145469246
Molecular FormulaC21H24F3NO4
Molecular Weight411.42 g/mol
Exact Mass411.17
IUPAC Namemethyl 2-[[1-(3,4-dimethoxyphenyl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]acetate
SMILESCOC(=O)CNC(CCc1ccc(C(F)(F)F)cc1)c1ccc(OC)c(OC)c1
InChIInChI=1S/C21H24F3NO4/c1-27-18-11-7-15(12-19(18)28-2)17(25-13-20(26)29-3)10-6-14-4-8-16(9-5-14)21(22,23)24/h4-5,7-9,11-12,17,25H,6,10,13H2,1-3H3
InChIKeyWEQQGESHIWVCOI-UHFFFAOYSA-N
XLogP4.16
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.42
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[[1-(3,4-dimethoxyphenyl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-2-phenylacetic acid
CID 59553641
(1R)-1-N-[(1S)-1-(3,4-dimethoxyphenyl)-3-[4-(trifluoromethyl)phenyl]propyl]-2-N-methyl-1-phenylprop-2-ene-1,2-diamine
CID 70293357
(2R)-2-[[(1R)-1-(3-methoxy-4-propan-2-yloxyphenyl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-methyl-2-phenylacetamide
CID 59553616
(2R)-2-[[(1S)-1-(4-methoxy-3-propan-2-yloxyphenyl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-methyl-2-phenylacetamide
CID 59553671
(2R)-2-[[(1S)-1-(3-methoxy-4-propan-2-yloxyphenyl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-methyl-2-phenylacetamide
CID 59553628
(2S)-2-(4-chlorophenyl)-2-[[(1R)-3-(4-chlorophenyl)-1-(3,4-dimethoxyphenyl)propyl]amino]-N-methylacetamide
CID 68765806
3-(4-tert-butylphenyl)-N-[1-(3,4-dimethoxyphenyl)propyl]propanamide
CID 132657824
(2R)-2-[3,4-dimethoxy-N-[3-[4-(trifluoromethyl)phenyl]propyl]anilino]-2-(4-fluorophenyl)-N-methylacetamide
CID 69043156
(2R)-2-[[(1R)-1-(3,4-dimethoxyphenyl)-3-(4-methylphenyl)propyl]amino]-N-methyl-2-phenylacetamide
CID 59553823
2-(3,4-dimethoxyphenyl)-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 27052353
2-[[3-(4-chlorophenyl)-1-(3,4-dimethoxyphenyl)propyl]amino]-N-methyl-2-phenylacetamide
CID 68764746
(2S)-2-[[(1R)-3-(4-chlorophenyl)-1-(3,4-dimethoxyphenyl)propyl]amino]-N-methyl-2-phenylacetamide
CID 25095852

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-(3,4-dimethoxyphenyl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]acetate?
The IUPAC name of methyl 2-[[1-(3,4-dimethoxyphenyl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]acetate (CID 145469246) is methyl 2-[[1-(3,4-dimethoxyphenyl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]acetate.
What is the SMILES notation for methyl 2-[[1-(3,4-dimethoxyphenyl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]acetate?
The canonical SMILES for methyl 2-[[1-(3,4-dimethoxyphenyl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]acetate is COC(=O)CNC(CCc1ccc(C(F)(F)F)cc1)c1ccc(OC)c(OC)c1.
What is the InChIKey of methyl 2-[[1-(3,4-dimethoxyphenyl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]acetate?
The InChIKey is WEQQGESHIWVCOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3NO4/c1-27-18-11-7-15(12-19(18)28-2)17(25-13-20(26)29-3)10-6-14-4-8-16(9-5-14)21(22,23)24/h4-5,7-9,11-12,17,25H,6,10,13H2,1-3H3.
What are the key properties of methyl 2-[[1-(3,4-dimethoxyphenyl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]acetate?
methyl 2-[[1-(3,4-dimethoxyphenyl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]acetate has a molecular weight of 411.42 g/mol, XLogP of 4.16, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[1-(3,4-dimethoxyphenyl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]acetate is sourced from PubChem (CID 145469246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).