2-[4-[(2R)-2-[[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]benzoyl]oxyethyl 4-[(2R)-2-[[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]benzoate

C40H42F6N2O6 — CID 44522805

IUPAC2-[4-[(2R)-2-[[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]benzoyl]oxyethyl 4-[(2R)-2-[[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]benzoate
SMILESC[C@H](Cc1ccc(C(=O)OCCOC(=O)c2ccc(C[C@@H](C)NC[C@H](O)c3cccc(C(F)(F)F)c3)cc2)cc1)NC[C@H](O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C40H42F6N2O6/c1-25(47-23-35(49)31-5-3-7-33(21-31)39(41,42)43)19-27-9-13-29(14-10-27)37(51)53-17-18-54-38(52)30-15-11-28(12-16-30)20-26(2)48-24-36(50)32-6-4-8-34(22-32)40(44,45)46/h3-16,21-22,25-26,35-36,47-50H,17-20,23-24H2,1-2H3/t25-,26-,35+,36+/m1/s1
InChIKeyZPBCJCLQSPKINQ-NIHKYILBSA-N
MW760.77 g/mol
LogP7.25
Rot. Bonds17

About 2-[4-[(2R)-2-[[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]benzoyl]oxyethyl 4-[(2R)-2-[[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]benzoate

2-[4-[(2R)-2-[[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]benzoyl]oxyethyl 4-[(2R)-2-[[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]benzoate (PubChem CID 44522805) has the molecular formula C40H42F6N2O6 and a molecular weight of 760.77 g/mol. Its IUPAC name is 2-[4-[(2R)-2-[[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]benzoyl]oxyethyl 4-[(2R)-2-[[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]benzoate.

Molecular Properties

Compound Name2-[4-[(2R)-2-[[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]benzoyl]oxyethyl 4-[(2R)-2-[[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]benzoate
PubChem CID44522805
Molecular FormulaC40H42F6N2O6
Molecular Weight760.77 g/mol
Exact Mass760.29
IUPAC Name2-[4-[(2R)-2-[[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]benzoyl]oxyethyl 4-[(2R)-2-[[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]benzoate
SMILESC[C@H](Cc1ccc(C(=O)OCCOC(=O)c2ccc(C[C@@H](C)NC[C@H](O)c3cccc(C(F)(F)F)c3)cc2)cc1)NC[C@H](O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C40H42F6N2O6/c1-25(47-23-35(49)31-5-3-7-33(21-31)39(41,42)43)19-27-9-13-29(14-10-27)37(51)53-17-18-54-38(52)30-15-11-28(12-16-30)20-26(2)48-24-36(50)32-6-4-8-34(22-32)40(44,45)46/h3-16,21-22,25-26,35-36,47-50H,17-20,23-24H2,1-2H3/t25-,26-,35+,36+/m1/s1
InChIKeyZPBCJCLQSPKINQ-NIHKYILBSA-N
XLogP7.25
TPSA117.12 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.77
LogP ≤ 57.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[4-[(2R)-2-[[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]benzoyl]oxyethyl 4-[(2R)-2-[[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]benzoate 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
Brl 26830A
CID 6438331
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
4-[2-[(1R)-1-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenyl]-2-methylbenzoic acid
CID 51347014
2'-[1-[(2R)-2-hydroxy-3-[[2-methyl-1-(naphthalen-2-yl)propan-2-yl]amino]propoxy]ethyl]biphenyl-4-carboxylic acid
CID 53318971
4-[2-Cyano-2-(2-diphenylacetylamino-3-m-tolyl-propionylamino)-ethoxymethyl]-benzoic acid
CID 11731499
4-((S)-7-((R)-2-hydroxy-2-(4-(trifluoromethyl)phenyl)ethylamino)-5,6,7,8-tetrahydronaphthalen-2-yl)benzoic acid
CID 24949722
(E)-but-2-enedioic acid;methyl 4-[2-[(2-hydroxy-2-phenanthren-3-ylethyl)amino]propyl]benzoate
CID 44522666
Methyl 4-[2-[(2-hydroxy-2-naphthalen-1-ylethyl)amino]propyl]benzoate
CID 44522670
Methyl 4-[3-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]butyl]benzoate;hydrochloride
CID 44522673

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2R)-2-[[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]benzoyl]oxyethyl 4-[(2R)-2-[[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]benzoate?
The IUPAC name of 2-[4-[(2R)-2-[[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]benzoyl]oxyethyl 4-[(2R)-2-[[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]benzoate (CID 44522805) is 2-[4-[(2R)-2-[[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]benzoyl]oxyethyl 4-[(2R)-2-[[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]benzoate.
What is the SMILES notation for 2-[4-[(2R)-2-[[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]benzoyl]oxyethyl 4-[(2R)-2-[[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]benzoate?
The canonical SMILES for 2-[4-[(2R)-2-[[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]benzoyl]oxyethyl 4-[(2R)-2-[[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]benzoate is C[C@H](Cc1ccc(C(=O)OCCOC(=O)c2ccc(C[C@@H](C)NC[C@H](O)c3cccc(C(F)(F)F)c3)cc2)cc1)NC[C@H](O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[4-[(2R)-2-[[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]benzoyl]oxyethyl 4-[(2R)-2-[[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]benzoate?
The InChIKey is ZPBCJCLQSPKINQ-NIHKYILBSA-N. The full InChI is InChI=1S/C40H42F6N2O6/c1-25(47-23-35(49)31-5-3-7-33(21-31)39(41,42)43)19-27-9-13-29(14-10-27)37(51)53-17-18-54-38(52)30-15-11-28(12-16-30)20-26(2)48-24-36(50)32-6-4-8-34(22-32)40(44,45)46/h3-16,21-22,25-26,35-36,47-50H,17-20,23-24H2,1-2H3/t25-,26-,35+,36+/m1/s1.
What are the key properties of 2-[4-[(2R)-2-[[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]benzoyl]oxyethyl 4-[(2R)-2-[[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]benzoate?
2-[4-[(2R)-2-[[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]benzoyl]oxyethyl 4-[(2R)-2-[[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]benzoate has a molecular weight of 760.77 g/mol, XLogP of 7.25, 17 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2R)-2-[[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]benzoyl]oxyethyl 4-[(2R)-2-[[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]benzoate is sourced from PubChem (CID 44522805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).