methyl 3-[2-hydroxy-3-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]propoxy]benzoate

C20H22F3NO4 — CID 17477681

IUPACmethyl 3-[2-hydroxy-3-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]propoxy]benzoate
SMILESCOC(=O)c1cccc(OCC(O)CN(C)Cc2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C20H22F3NO4/c1-24(11-14-6-8-16(9-7-14)20(21,22)23)12-17(25)13-28-18-5-3-4-15(10-18)19(26)27-2/h3-10,17,25H,11-13H2,1-2H3
InChIKeyRMACAFQRMAQOTG-UHFFFAOYSA-N
MW397.39 g/mol
LogP3.36
Rot. Bonds8

About methyl 3-[2-hydroxy-3-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]propoxy]benzoate

methyl 3-[2-hydroxy-3-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]propoxy]benzoate (PubChem CID 17477681) has the molecular formula C20H22F3NO4 and a molecular weight of 397.39 g/mol. Its IUPAC name is methyl 3-[2-hydroxy-3-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]propoxy]benzoate.

Molecular Properties

Compound Namemethyl 3-[2-hydroxy-3-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]propoxy]benzoate
PubChem CID17477681
Molecular FormulaC20H22F3NO4
Molecular Weight397.39 g/mol
Exact Mass397.15
IUPAC Namemethyl 3-[2-hydroxy-3-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]propoxy]benzoate
SMILESCOC(=O)c1cccc(OCC(O)CN(C)Cc2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C20H22F3NO4/c1-24(11-14-6-8-16(9-7-14)20(21,22)23)12-17(25)13-28-18-5-3-4-15(10-18)19(26)27-2/h3-10,17,25H,11-13H2,1-2H3
InChIKeyRMACAFQRMAQOTG-UHFFFAOYSA-N
XLogP3.36
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.39
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 3-[2-hydroxy-3-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]propoxy]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[benzyl(methyl)amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol
CID 166193938
methyl 4-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]-2-hydroxypropoxy]benzoate
CID 46664178
ethyl 3-[3-[(3-cyanophenyl)methyl-methylamino]-2-hydroxypropoxy]benzoate
CID 86931329
1-[3-[(2R)-3-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-2-hydroxypropoxy]phenyl]ethanone
CID 32677304
2-(3-acetylphenoxy)-N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 112791758
methyl 3-[(2R)-3-[2-cyanoethyl(2-methylpropyl)amino]-2-hydroxypropoxy]benzoate
CID 7998322
ethyl 4-[(2S)-2-hydroxy-3-[(3-methoxyphenyl)methyl-methylamino]propoxy]benzoate
CID 41119766
[(2S)-2-hydroxy-3-(3-methoxycarbonylphenoxy)propyl]-[(2S)-5-methylhexan-2-yl]azanium
CID 9439648
methyl 3-(2-hydroxy-2-phenylethoxy)benzoate
CID 109414098
N-[(2S)-2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]benzamide
CID 52503690
(2S)-1-(3-bromophenoxy)-3-[(3,4-dimethoxyphenyl)methyl-methylamino]propan-2-ol
CID 26009134
1-(3-bromophenoxy)-3-[(3,4-dimethoxyphenyl)methyl-methylamino]propan-2-ol
CID 17479987

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-hydroxy-3-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]propoxy]benzoate?
The IUPAC name of methyl 3-[2-hydroxy-3-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]propoxy]benzoate (CID 17477681) is methyl 3-[2-hydroxy-3-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]propoxy]benzoate.
What is the SMILES notation for methyl 3-[2-hydroxy-3-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]propoxy]benzoate?
The canonical SMILES for methyl 3-[2-hydroxy-3-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]propoxy]benzoate is COC(=O)c1cccc(OCC(O)CN(C)Cc2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of methyl 3-[2-hydroxy-3-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]propoxy]benzoate?
The InChIKey is RMACAFQRMAQOTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3NO4/c1-24(11-14-6-8-16(9-7-14)20(21,22)23)12-17(25)13-28-18-5-3-4-15(10-18)19(26)27-2/h3-10,17,25H,11-13H2,1-2H3.
What are the key properties of methyl 3-[2-hydroxy-3-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]propoxy]benzoate?
methyl 3-[2-hydroxy-3-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]propoxy]benzoate has a molecular weight of 397.39 g/mol, XLogP of 3.36, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-hydroxy-3-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]propoxy]benzoate is sourced from PubChem (CID 17477681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).