methyl 4-[(2R)-2-[[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]benzoate;hydrochloride

C20H23ClF3NO3 — CID 44522695

IUPACmethyl 4-[(2R)-2-[[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]benzoate;hydrochloride
SMILESCOC(=O)c1ccc(C[C@@H](C)NC[C@H](O)c2cccc(C(F)(F)F)c2)cc1.Cl
InChIInChI=1S/C20H22F3NO3.ClH/c1-13(10-14-6-8-15(9-7-14)19(26)27-2)24-12-18(25)16-4-3-5-17(11-16)20(21,22)23;/h3-9,11,13,18,24-25H,10,12H2,1-2H3;1H/t13-,18+;/m1./s1
InChIKeyCOAHJJQPCRZGGL-WJKBNZMCSA-N
MW417.86 g/mol
LogP4.17
Rot. Bonds7

About methyl 4-[(2R)-2-[[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]benzoate;hydrochloride

methyl 4-[(2R)-2-[[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]benzoate;hydrochloride (PubChem CID 44522695) has the molecular formula C20H23ClF3NO3 and a molecular weight of 417.86 g/mol. Its IUPAC name is methyl 4-[(2R)-2-[[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]benzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 4-[(2R)-2-[[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]benzoate;hydrochloride
PubChem CID44522695
Molecular FormulaC20H23ClF3NO3
Molecular Weight417.86 g/mol
Exact Mass417.13
IUPAC Namemethyl 4-[(2R)-2-[[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]benzoate;hydrochloride
SMILESCOC(=O)c1ccc(C[C@@H](C)NC[C@H](O)c2cccc(C(F)(F)F)c2)cc1.Cl
InChIInChI=1S/C20H22F3NO3.ClH/c1-13(10-14-6-8-15(9-7-14)19(26)27-2)24-12-18(25)16-4-3-5-17(11-16)20(21,22)23;/h3-9,11,13,18,24-25H,10,12H2,1-2H3;1H/t13-,18+;/m1./s1
InChIKeyCOAHJJQPCRZGGL-WJKBNZMCSA-N
XLogP4.17
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.86
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl 4-[(2R)-2-[[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]benzoate;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2R)-2-[[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]benzoate;hydrochloride?
The IUPAC name of methyl 4-[(2R)-2-[[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]benzoate;hydrochloride (CID 44522695) is methyl 4-[(2R)-2-[[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]benzoate;hydrochloride.
What is the SMILES notation for methyl 4-[(2R)-2-[[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]benzoate;hydrochloride?
The canonical SMILES for methyl 4-[(2R)-2-[[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]benzoate;hydrochloride is COC(=O)c1ccc(C[C@@H](C)NC[C@H](O)c2cccc(C(F)(F)F)c2)cc1.Cl.
What is the InChIKey of methyl 4-[(2R)-2-[[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]benzoate;hydrochloride?
The InChIKey is COAHJJQPCRZGGL-WJKBNZMCSA-N. The full InChI is InChI=1S/C20H22F3NO3.ClH/c1-13(10-14-6-8-15(9-7-14)19(26)27-2)24-12-18(25)16-4-3-5-17(11-16)20(21,22)23;/h3-9,11,13,18,24-25H,10,12H2,1-2H3;1H/t13-,18+;/m1./s1.
What are the key properties of methyl 4-[(2R)-2-[[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]benzoate;hydrochloride?
methyl 4-[(2R)-2-[[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]benzoate;hydrochloride has a molecular weight of 417.86 g/mol, XLogP of 4.17, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2R)-2-[[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]benzoate;hydrochloride is sourced from PubChem (CID 44522695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).