(E)-but-2-enedioic acid;2-[[2-methyl-1-(4-methylphenyl)propan-2-yl]amino]-1-[3-(trifluoromethyl)phenyl]ethanol

C24H28F3NO5 — CID 44522677

IUPAC(E)-but-2-enedioic acid;2-[[2-methyl-1-(4-methylphenyl)propan-2-yl]amino]-1-[3-(trifluoromethyl)phenyl]ethanol
SMILESCc1ccc(CC(C)(C)NCC(O)c2cccc(C(F)(F)F)c2)cc1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C20H24F3NO.C4H4O4/c1-14-7-9-15(10-8-14)12-19(2,3)24-13-18(25)16-5-4-6-17(11-16)20(21,22)23;5-3(6)1-2-4(7)8/h4-11,18,24-25H,12-13H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyNSCHASQOBYPTEH-WLHGVMLRSA-N
MW467.48 g/mol
LogP4.37
Rot. Bonds8

About (E)-but-2-enedioic acid;2-[[2-methyl-1-(4-methylphenyl)propan-2-yl]amino]-1-[3-(trifluoromethyl)phenyl]ethanol

(E)-but-2-enedioic acid;2-[[2-methyl-1-(4-methylphenyl)propan-2-yl]amino]-1-[3-(trifluoromethyl)phenyl]ethanol (PubChem CID 44522677) has the molecular formula C24H28F3NO5 and a molecular weight of 467.48 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;2-[[2-methyl-1-(4-methylphenyl)propan-2-yl]amino]-1-[3-(trifluoromethyl)phenyl]ethanol.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;2-[[2-methyl-1-(4-methylphenyl)propan-2-yl]amino]-1-[3-(trifluoromethyl)phenyl]ethanol
PubChem CID44522677
Molecular FormulaC24H28F3NO5
Molecular Weight467.48 g/mol
Exact Mass467.19
IUPAC Name(E)-but-2-enedioic acid;2-[[2-methyl-1-(4-methylphenyl)propan-2-yl]amino]-1-[3-(trifluoromethyl)phenyl]ethanol
SMILESCc1ccc(CC(C)(C)NCC(O)c2cccc(C(F)(F)F)c2)cc1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C20H24F3NO.C4H4O4/c1-14-7-9-15(10-8-14)12-19(2,3)24-13-18(25)16-5-4-6-17(11-16)20(21,22)23;5-3(6)1-2-4(7)8/h4-11,18,24-25H,12-13H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyNSCHASQOBYPTEH-WLHGVMLRSA-N
XLogP4.37
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.48
LogP ≤ 54.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-but-2-enedioic acid;2-[[2-methyl-1-(4-methylphenyl)propan-2-yl]amino]-1-[3-(trifluoromethyl)phenyl]ethanol with MolForge

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Launch Full Analysis

Related Compounds

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 2-[4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]phenyl]-2-methylpropanoate;hydrobromide
CID 44522717
2-(4-Phenylbutan-2-ylamino)-1-[3-(trifluoromethyl)phenyl]ethanol;hydrochloride
CID 44522412
Methyl 4-[3-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]butyl]benzoate;hydrochloride
CID 44522673
2-[4-(4-Methylphenyl)butan-2-ylamino]-1-[3-(trifluoromethyl)phenyl]ethanol
CID 44522678
2-[2-(4-Methylphenyl)ethylamino]-1-[3-(trifluoromethyl)phenyl]ethanol;hydrochloride
CID 44522679
(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-(4-Ethylphenyl)propan-2-ylamino]-1-phenylethanol;hydrate
CID 44522701
2-[1-(2,4-Dimethylphenyl)propan-2-ylamino]-1-[3-(trifluoromethyl)phenyl]ethanol;hydrochloride
CID 44522704

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;2-[[2-methyl-1-(4-methylphenyl)propan-2-yl]amino]-1-[3-(trifluoromethyl)phenyl]ethanol?
The IUPAC name of (E)-but-2-enedioic acid;2-[[2-methyl-1-(4-methylphenyl)propan-2-yl]amino]-1-[3-(trifluoromethyl)phenyl]ethanol (CID 44522677) is (E)-but-2-enedioic acid;2-[[2-methyl-1-(4-methylphenyl)propan-2-yl]amino]-1-[3-(trifluoromethyl)phenyl]ethanol.
What is the SMILES notation for (E)-but-2-enedioic acid;2-[[2-methyl-1-(4-methylphenyl)propan-2-yl]amino]-1-[3-(trifluoromethyl)phenyl]ethanol?
The canonical SMILES for (E)-but-2-enedioic acid;2-[[2-methyl-1-(4-methylphenyl)propan-2-yl]amino]-1-[3-(trifluoromethyl)phenyl]ethanol is Cc1ccc(CC(C)(C)NCC(O)c2cccc(C(F)(F)F)c2)cc1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;2-[[2-methyl-1-(4-methylphenyl)propan-2-yl]amino]-1-[3-(trifluoromethyl)phenyl]ethanol?
The InChIKey is NSCHASQOBYPTEH-WLHGVMLRSA-N. The full InChI is InChI=1S/C20H24F3NO.C4H4O4/c1-14-7-9-15(10-8-14)12-19(2,3)24-13-18(25)16-5-4-6-17(11-16)20(21,22)23;5-3(6)1-2-4(7)8/h4-11,18,24-25H,12-13H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;2-[[2-methyl-1-(4-methylphenyl)propan-2-yl]amino]-1-[3-(trifluoromethyl)phenyl]ethanol?
(E)-but-2-enedioic acid;2-[[2-methyl-1-(4-methylphenyl)propan-2-yl]amino]-1-[3-(trifluoromethyl)phenyl]ethanol has a molecular weight of 467.48 g/mol, XLogP of 4.37, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;2-[[2-methyl-1-(4-methylphenyl)propan-2-yl]amino]-1-[3-(trifluoromethyl)phenyl]ethanol is sourced from PubChem (CID 44522677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).