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

C33H40F3NO2 — CID 91410635

IUPAC[[4-[2-(4-octylphenyl)ethyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino] acetate
SMILESCCCCCCCCc1ccc(CCc2ccc(CN(Cc3ccc(C(F)(F)F)cc3)OC(C)=O)cc2)cc1
InChIInChI=1S/C33H40F3NO2/c1-3-4-5-6-7-8-9-27-10-12-28(13-11-27)14-15-29-16-18-30(19-17-29)24-37(39-26(2)38)25-31-20-22-32(23-21-31)33(34,35)36/h10-13,16-23H,3-9,14-15,24-25H2,1-2H3
InChIKeyWUMVUXAEXMNRLB-UHFFFAOYSA-N
MW539.68 g/mol
LogP8.87
Rot. Bonds15

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

[[4-[2-(4-octylphenyl)ethyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino] acetate (PubChem CID 91410635) has the molecular formula C33H40F3NO2 and a molecular weight of 539.68 g/mol. Its IUPAC name is [[4-[2-(4-octylphenyl)ethyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino] acetate.

Molecular Properties

Compound Name[[4-[2-(4-octylphenyl)ethyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino] acetate
PubChem CID91410635
Molecular FormulaC33H40F3NO2
Molecular Weight539.68 g/mol
Exact Mass539.30
IUPAC Name[[4-[2-(4-octylphenyl)ethyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino] acetate
SMILESCCCCCCCCc1ccc(CCc2ccc(CN(Cc3ccc(C(F)(F)F)cc3)OC(C)=O)cc2)cc1
InChIInChI=1S/C33H40F3NO2/c1-3-4-5-6-7-8-9-27-10-12-28(13-11-27)14-15-29-16-18-30(19-17-29)24-37(39-26(2)38)25-31-20-22-32(23-21-31)33(34,35)36/h10-13,16-23H,3-9,14-15,24-25H2,1-2H3
InChIKeyWUMVUXAEXMNRLB-UHFFFAOYSA-N
XLogP8.87
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.68
LogP ≤ 58.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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
(Dibenzylamino) acetate
CID 17798482
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
N-[[4-[2-(4-hexylphenyl)ethyl]phenyl]methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]ethanamine
CID 67185566
2-[[4-[2-(4-Octylphenyl)ethyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid
CID 67187768
(4-Benzhydrylidenepiperidin-1-yl) 2,2,2-trifluoroacetate
CID 67359011
2-[[4-[2-(4-Pentylphenyl)ethynyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid
CID 69137552
2-[[4-[2-(4-Propylphenyl)ethyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid
CID 69291480
2-[[4-[2-(4-Propylphenyl)ethynyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid
CID 69291838
[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl] acetate
CID 69703481

Frequently Asked Questions

What is the IUPAC name of [[4-[2-(4-octylphenyl)ethyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino] acetate?
The IUPAC name of [[4-[2-(4-octylphenyl)ethyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino] acetate (CID 91410635) is [[4-[2-(4-octylphenyl)ethyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino] acetate.
What is the SMILES notation for [[4-[2-(4-octylphenyl)ethyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino] acetate?
The canonical SMILES for [[4-[2-(4-octylphenyl)ethyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino] acetate is CCCCCCCCc1ccc(CCc2ccc(CN(Cc3ccc(C(F)(F)F)cc3)OC(C)=O)cc2)cc1.
What is the InChIKey of [[4-[2-(4-octylphenyl)ethyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino] acetate?
The InChIKey is WUMVUXAEXMNRLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40F3NO2/c1-3-4-5-6-7-8-9-27-10-12-28(13-11-27)14-15-29-16-18-30(19-17-29)24-37(39-26(2)38)25-31-20-22-32(23-21-31)33(34,35)36/h10-13,16-23H,3-9,14-15,24-25H2,1-2H3.
What are the key properties of [[4-[2-(4-octylphenyl)ethyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino] acetate?
[[4-[2-(4-octylphenyl)ethyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino] acetate has a molecular weight of 539.68 g/mol, XLogP of 8.87, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[2-(4-octylphenyl)ethyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino] acetate is sourced from PubChem (CID 91410635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).