[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino] acetate

C29H28F3NO2 — CID 91601232

IUPAC[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino] acetate
SMILESCCCCc1ccc(C#Cc2ccc(CN(Cc3ccc(C(F)(F)F)cc3)OC(C)=O)cc2)cc1
InChIInChI=1S/C29H28F3NO2/c1-3-4-5-23-6-8-24(9-7-23)10-11-25-12-14-26(15-13-25)20-33(35-22(2)34)21-27-16-18-28(19-17-27)29(30,31)32/h6-9,12-19H,3-5,20-21H2,1-2H3
InChIKeyGENXFAAMCAEXMW-UHFFFAOYSA-N
MW479.54 g/mol
LogP6.93
Rot. Bonds8

About [[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino] acetate

[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino] acetate (PubChem CID 91601232) has the molecular formula C29H28F3NO2 and a molecular weight of 479.54 g/mol. Its IUPAC name is [[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino] acetate.

Molecular Properties

Compound Name[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino] acetate
PubChem CID91601232
Molecular FormulaC29H28F3NO2
Molecular Weight479.54 g/mol
Exact Mass479.21
IUPAC Name[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino] acetate
SMILESCCCCc1ccc(C#Cc2ccc(CN(Cc3ccc(C(F)(F)F)cc3)OC(C)=O)cc2)cc1
InChIInChI=1S/C29H28F3NO2/c1-3-4-5-23-6-8-24(9-7-23)10-11-25-12-14-26(15-13-25)20-33(35-22(2)34)21-27-16-18-28(19-17-27)29(30,31)32/h6-9,12-19H,3-5,20-21H2,1-2H3
InChIKeyGENXFAAMCAEXMW-UHFFFAOYSA-N
XLogP6.93
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.54
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[4-[2-(4-Hexylphenyl)ethynyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid
CID 10129523
N-benzyl-N-[3-(4-pentylphenyl)-1-phenylprop-2-ynyl]hydroxylamine
CID 15546562
(Dibenzylamino) acetate
CID 17798482
Oxo{{4-[(4-propylphenyl)ethynyl]benzyl}[4-(trifluoromethyl)benzyl]amino}acetic acid
CID 10288817
N-hydroxy-N-[1-[3-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenyl]ethyl]acetamide
CID 15181391
N-benzyl-N-(2-phenylethyl)-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide
CID 23628047
(Dibenzylamino) 2,2,2-trifluoroacetate
CID 57038563
N-[[4-[2-(4-octylphenyl)ethynyl]phenyl]methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]ethanamine
CID 67186720
2-[[4-[2-(4-Butylphenyl)ethynyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid
CID 67186796
N-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]ethanamine
CID 67187945
N-[[4-[2-(4-hexylphenyl)ethynyl]phenyl]methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]ethanamine
CID 67189001
(4-Benzhydrylidenepiperidin-1-yl) 2,2,2-trifluoroacetate
CID 67359011

Frequently Asked Questions

What is the IUPAC name of [[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino] acetate?
The IUPAC name of [[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino] acetate (CID 91601232) is [[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino] acetate.
What is the SMILES notation for [[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino] acetate?
The canonical SMILES for [[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino] acetate is CCCCc1ccc(C#Cc2ccc(CN(Cc3ccc(C(F)(F)F)cc3)OC(C)=O)cc2)cc1.
What is the InChIKey of [[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino] acetate?
The InChIKey is GENXFAAMCAEXMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3NO2/c1-3-4-5-23-6-8-24(9-7-23)10-11-25-12-14-26(15-13-25)20-33(35-22(2)34)21-27-16-18-28(19-17-27)29(30,31)32/h6-9,12-19H,3-5,20-21H2,1-2H3.
What are the key properties of [[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino] acetate?
[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino] acetate has a molecular weight of 479.54 g/mol, XLogP of 6.93, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino] acetate is sourced from PubChem (CID 91601232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).