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

C29H32F3NO2 — CID 90772823

IUPAC[[4-[2-(4-butylphenyl)ethyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino] acetate
SMILESCCCCc1ccc(CCc2ccc(CN(Cc3ccc(C(F)(F)F)cc3)OC(C)=O)cc2)cc1
InChIInChI=1S/C29H32F3NO2/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,3-5,10-11,20-21H2,1-2H3
InChIKeyQCSDJYBTQXSVTP-UHFFFAOYSA-N
MW483.57 g/mol
LogP7.31
Rot. Bonds11

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

[[4-[2-(4-butylphenyl)ethyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino] acetate (PubChem CID 90772823) has the molecular formula C29H32F3NO2 and a molecular weight of 483.57 g/mol. Its IUPAC name is [[4-[2-(4-butylphenyl)ethyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino] acetate.

Molecular Properties

Compound Name[[4-[2-(4-butylphenyl)ethyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino] acetate
PubChem CID90772823
Molecular FormulaC29H32F3NO2
Molecular Weight483.57 g/mol
Exact Mass483.24
IUPAC Name[[4-[2-(4-butylphenyl)ethyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino] acetate
SMILESCCCCc1ccc(CCc2ccc(CN(Cc3ccc(C(F)(F)F)cc3)OC(C)=O)cc2)cc1
InChIInChI=1S/C29H32F3NO2/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,3-5,10-11,20-21H2,1-2H3
InChIKeyQCSDJYBTQXSVTP-UHFFFAOYSA-N
XLogP7.31
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.57
LogP ≤ 57.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N',N'-dimethyl-N-[[4-[4-[(2-phenylethylamino)methyl]phenyl]phenyl]methyl]propane-1,3-diamine;2,2,2-trifluoroacetic acid
CID 44536151
N',N'-bis[(4-propan-2-ylphenyl)methyl]butane-1,4-diamine;2,2,2-trifluoroacetic acid
CID 49796752
N-methyl-1-(4-phenylphenyl)-N-[[4-(trifluoromethyl)phenyl]methyl]methanamine
CID 134795231
N-benzyl-N-[(E)-1-[4-(trifluoromethyl)phenyl]hept-2-enyl]hydroxylamine
CID 10915452
(Dibenzylamino) acetate
CID 17798482
Benzenemethanamine, N,N-bis(phenylmethyl)-, acetate (1:1)
CID 106369
2-[[6-Ethyl-4-(4-fluorophenyl)-6-(4-phenylphenyl)-2,5-dihydropyridin-1-yl]oxy]-2-oxoacetic acid
CID 19612136
5-(2-(3-Tolyl)vinyl)-2-trifluoroacetoxy-1,2,3,4-tetrahydroisoquinoline
CID 54230854
(Dibenzylamino) 2,2,2-trifluoroacetate
CID 57038563
(1-Benzylpiperidin-1-ium-1-yl) 2,2,2-trifluoroacetate
CID 57468110
N-[[4-[2-(4-hexylphenyl)ethyl]phenyl]methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]ethanamine
CID 67185566
2-[[4-[2-(4-Hexylphenyl)ethyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid
CID 67186733

Frequently Asked Questions

What is the IUPAC name of [[4-[2-(4-butylphenyl)ethyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino] acetate?
The IUPAC name of [[4-[2-(4-butylphenyl)ethyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino] acetate (CID 90772823) is [[4-[2-(4-butylphenyl)ethyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino] acetate.
What is the SMILES notation for [[4-[2-(4-butylphenyl)ethyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino] acetate?
The canonical SMILES for [[4-[2-(4-butylphenyl)ethyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino] acetate is CCCCc1ccc(CCc2ccc(CN(Cc3ccc(C(F)(F)F)cc3)OC(C)=O)cc2)cc1.
What is the InChIKey of [[4-[2-(4-butylphenyl)ethyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino] acetate?
The InChIKey is QCSDJYBTQXSVTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F3NO2/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,3-5,10-11,20-21H2,1-2H3.
What are the key properties of [[4-[2-(4-butylphenyl)ethyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino] acetate?
[[4-[2-(4-butylphenyl)ethyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino] acetate has a molecular weight of 483.57 g/mol, XLogP of 7.31, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[2-(4-butylphenyl)ethyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino] acetate is sourced from PubChem (CID 90772823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).