methyl 2-[4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]phenyl]-2-methylpropanoate;hydrobromide

C23H29BrF3NO3 — CID 44522717

IUPACmethyl 2-[4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]phenyl]-2-methylpropanoate;hydrobromide
SMILESBr.COC(=O)C(C)(C)c1ccc(CC(C)NCC(O)c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C23H28F3NO3.BrH/c1-15(12-16-8-10-18(11-9-16)22(2,3)21(29)30-4)27-14-20(28)17-6-5-7-19(13-17)23(24,25)26;/h5-11,13,15,20,27-28H,12,14H2,1-4H3;1H
InChIKeyMEEXIYWSCDQBLN-UHFFFAOYSA-N
MW504.39 g/mol
LogP4.99
Rot. Bonds8

About methyl 2-[4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]phenyl]-2-methylpropanoate;hydrobromide

methyl 2-[4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]phenyl]-2-methylpropanoate;hydrobromide (PubChem CID 44522717) has the molecular formula C23H29BrF3NO3 and a molecular weight of 504.39 g/mol. Its IUPAC name is methyl 2-[4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]phenyl]-2-methylpropanoate;hydrobromide.

Molecular Properties

Compound Namemethyl 2-[4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]phenyl]-2-methylpropanoate;hydrobromide
PubChem CID44522717
Molecular FormulaC23H29BrF3NO3
Molecular Weight504.39 g/mol
Exact Mass503.13
IUPAC Namemethyl 2-[4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]phenyl]-2-methylpropanoate;hydrobromide
SMILESBr.COC(=O)C(C)(C)c1ccc(CC(C)NCC(O)c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C23H28F3NO3.BrH/c1-15(12-16-8-10-18(11-9-16)22(2,3)21(29)30-4)27-14-20(28)17-6-5-7-19(13-17)23(24,25)26;/h5-11,13,15,20,27-28H,12,14H2,1-4H3;1H
InChIKeyMEEXIYWSCDQBLN-UHFFFAOYSA-N
XLogP4.99
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.39
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl 2-[4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]phenyl]-2-methylpropanoate;hydrobromide with MolForge

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Related Compounds

4-(2-{[(1S,2R)-2-Hydroxy-1-methyl-2-phenylethyl]amino}ethyl)-3-isobutyl-4-biphenylcarboxylic acid
CID 11224220
4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]phenyl]benzoic acid
CID 24895789
N-[2-(4-Carbomethoxy-3-methylphenyl)-1-methylethyl]-2-hydroxy-2-(3-trifluoromethylphenyl)ethanamine
CID 20501351
N-(3-(4-Carbomethoxyphenyl)propyl)-2-hydroxy-2-(3-trifluoromethylphenyl)ethanamine
CID 20501352
Methyl 4-[3-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]butyl]benzoate;hydrochloride
CID 44522673
(E)-but-2-enedioic acid;2-[[2-methyl-1-(4-methylphenyl)propan-2-yl]amino]-1-[3-(trifluoromethyl)phenyl]ethanol
CID 44522677
2-[4-(4-Methylphenyl)butan-2-ylamino]-1-[3-(trifluoromethyl)phenyl]ethanol
CID 44522678
(E)-but-2-enedioic acid;(1R)-2-[[(2R)-1-(4-methylphenyl)propan-2-yl]amino]-1-[3-(trifluoromethyl)phenyl]ethanol
CID 44522681
methyl 4-[(2R)-2-[[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]benzoate;hydrochloride
CID 44522695
1-[3-(Trifluoromethyl)phenyl]-2-[1-(2,4,6-trimethylphenyl)propan-2-ylamino]ethanol;hydrochloride
CID 44522697
2-[1-(2,4-Dimethylphenyl)propan-2-ylamino]-1-[3-(trifluoromethyl)phenyl]ethanol;hydrochloride
CID 44522704
(1R)-2-[[(2R)-1-(4-methylphenyl)propan-2-yl]amino]-1-[3-(trifluoromethyl)phenyl]ethanol;hydrochloride
CID 44522709

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]phenyl]-2-methylpropanoate;hydrobromide?
The IUPAC name of methyl 2-[4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]phenyl]-2-methylpropanoate;hydrobromide (CID 44522717) is methyl 2-[4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]phenyl]-2-methylpropanoate;hydrobromide.
What is the SMILES notation for methyl 2-[4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]phenyl]-2-methylpropanoate;hydrobromide?
The canonical SMILES for methyl 2-[4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]phenyl]-2-methylpropanoate;hydrobromide is Br.COC(=O)C(C)(C)c1ccc(CC(C)NCC(O)c2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of methyl 2-[4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]phenyl]-2-methylpropanoate;hydrobromide?
The InChIKey is MEEXIYWSCDQBLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F3NO3.BrH/c1-15(12-16-8-10-18(11-9-16)22(2,3)21(29)30-4)27-14-20(28)17-6-5-7-19(13-17)23(24,25)26;/h5-11,13,15,20,27-28H,12,14H2,1-4H3;1H.
What are the key properties of methyl 2-[4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]phenyl]-2-methylpropanoate;hydrobromide?
methyl 2-[4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]phenyl]-2-methylpropanoate;hydrobromide has a molecular weight of 504.39 g/mol, XLogP of 4.99, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]phenyl]-2-methylpropanoate;hydrobromide is sourced from PubChem (CID 44522717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).