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

C20H22F3NO3 — CID 10407465

IUPACmethyl 2-hydroxy-2-methyl-3-[methyl-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]amino]propanoate
SMILESCOC(=O)C(C)(O)CN(C)Cc1ccc(-c2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C20H22F3NO3/c1-19(26,18(25)27-3)13-24(2)12-14-8-10-15(11-9-14)16-6-4-5-7-17(16)20(21,22)23/h4-11,26H,12-13H2,1-3H3
InChIKeyOGZQXKFUFHRNLN-UHFFFAOYSA-N
MW381.39 g/mol
LogP3.73
Rot. Bonds6

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

methyl 2-hydroxy-2-methyl-3-[methyl-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]amino]propanoate (PubChem CID 10407465) has the molecular formula C20H22F3NO3 and a molecular weight of 381.39 g/mol. Its IUPAC name is methyl 2-hydroxy-2-methyl-3-[methyl-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 2-hydroxy-2-methyl-3-[methyl-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]amino]propanoate
PubChem CID10407465
Molecular FormulaC20H22F3NO3
Molecular Weight381.39 g/mol
Exact Mass381.16
IUPAC Namemethyl 2-hydroxy-2-methyl-3-[methyl-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]amino]propanoate
SMILESCOC(=O)C(C)(O)CN(C)Cc1ccc(-c2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C20H22F3NO3/c1-19(26,18(25)27-3)13-24(2)12-14-8-10-15(11-9-14)16-6-4-5-7-17(16)20(21,22)23/h4-11,26H,12-13H2,1-3H3
InChIKeyOGZQXKFUFHRNLN-UHFFFAOYSA-N
XLogP3.73
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.39
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[[2-[methyl-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]amino]acetyl]amino]acetate
CID 91162308
methyl 2-amino-3-[4-[2-(trifluoromethyl)phenyl]phenyl]propanoate
CID 170883863
(1R)-1-N,2-N-dimethyl-1-N,2-N-bis[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]cyclopentane-1,2-dicarboxamide
CID 142837090
N-methyl-1-[4-[2-(trifluoromethyl)phenyl]phenyl]methanamine
CID 58609638
ethyl 2-amino-3-[4-[2-(trifluoromethyl)phenyl]phenyl]propanoate
CID 170885356
methyl 4-(bromomethyl)-2-[2-(trifluoromethyl)phenyl]benzoate
CID 23436459
[4-[2-(trifluoromethyl)phenyl]phenyl] N-methylcarbamate
CID 91138505
2-[(4-methoxyphenyl)methyl-methylamino]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 4883947
4-hydroxy-1-[4-[2-(trifluoromethyl)phenyl]phenyl]pentan-3-one
CID 67555749
methyl 2-hydroxy-2-methyl-3-(2-phenylanilino)propanoate
CID 104643617
2-[4-[2-(trifluoromethyl)phenyl]phenyl]ethanamine
CID 82039542
(2R)-2-N-[(3,5-dichlorophenyl)methyl]-1-N-methyl-1-N-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]cyclopentane-1,2-dicarboxamide
CID 142837056

Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-2-methyl-3-[methyl-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]amino]propanoate?
The IUPAC name of methyl 2-hydroxy-2-methyl-3-[methyl-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]amino]propanoate (CID 10407465) is methyl 2-hydroxy-2-methyl-3-[methyl-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]amino]propanoate.
What is the SMILES notation for methyl 2-hydroxy-2-methyl-3-[methyl-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]amino]propanoate?
The canonical SMILES for methyl 2-hydroxy-2-methyl-3-[methyl-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]amino]propanoate is COC(=O)C(C)(O)CN(C)Cc1ccc(-c2ccccc2C(F)(F)F)cc1.
What is the InChIKey of methyl 2-hydroxy-2-methyl-3-[methyl-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]amino]propanoate?
The InChIKey is OGZQXKFUFHRNLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3NO3/c1-19(26,18(25)27-3)13-24(2)12-14-8-10-15(11-9-14)16-6-4-5-7-17(16)20(21,22)23/h4-11,26H,12-13H2,1-3H3.
What are the key properties of methyl 2-hydroxy-2-methyl-3-[methyl-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]amino]propanoate?
methyl 2-hydroxy-2-methyl-3-[methyl-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]amino]propanoate has a molecular weight of 381.39 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-2-methyl-3-[methyl-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]amino]propanoate is sourced from PubChem (CID 10407465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).