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

C31H36F3NO2 — CID 90813754

IUPAC[[4-[2-(4-hexylphenyl)ethyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino] acetate
SMILESCCCCCCc1ccc(CCc2ccc(CN(Cc3ccc(C(F)(F)F)cc3)OC(C)=O)cc2)cc1
InChIInChI=1S/C31H36F3NO2/c1-3-4-5-6-7-25-8-10-26(11-9-25)12-13-27-14-16-28(17-15-27)22-35(37-24(2)36)23-29-18-20-30(21-19-29)31(32,33)34/h8-11,14-21H,3-7,12-13,22-23H2,1-2H3
InChIKeyXDDCEUMINIGOQP-UHFFFAOYSA-N
MW511.63 g/mol
LogP8.09
Rot. Bonds13

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

[[4-[2-(4-hexylphenyl)ethyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino] acetate (PubChem CID 90813754) has the molecular formula C31H36F3NO2 and a molecular weight of 511.63 g/mol. Its IUPAC name is [[4-[2-(4-hexylphenyl)ethyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino] acetate.

Molecular Properties

Compound Name[[4-[2-(4-hexylphenyl)ethyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino] acetate
PubChem CID90813754
Molecular FormulaC31H36F3NO2
Molecular Weight511.63 g/mol
Exact Mass511.27
IUPAC Name[[4-[2-(4-hexylphenyl)ethyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino] acetate
SMILESCCCCCCc1ccc(CCc2ccc(CN(Cc3ccc(C(F)(F)F)cc3)OC(C)=O)cc2)cc1
InChIInChI=1S/C31H36F3NO2/c1-3-4-5-6-7-25-8-10-26(11-9-25)12-13-27-14-16-28(17-15-27)22-35(37-24(2)36)23-29-18-20-30(21-19-29)31(32,33)34/h8-11,14-21H,3-7,12-13,22-23H2,1-2H3
InChIKeyXDDCEUMINIGOQP-UHFFFAOYSA-N
XLogP8.09
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.63
LogP ≤ 58.09
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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Frequently Asked Questions

What is the IUPAC name of [[4-[2-(4-hexylphenyl)ethyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino] acetate?
The IUPAC name of [[4-[2-(4-hexylphenyl)ethyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino] acetate (CID 90813754) is [[4-[2-(4-hexylphenyl)ethyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino] acetate.
What is the SMILES notation for [[4-[2-(4-hexylphenyl)ethyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino] acetate?
The canonical SMILES for [[4-[2-(4-hexylphenyl)ethyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino] acetate is CCCCCCc1ccc(CCc2ccc(CN(Cc3ccc(C(F)(F)F)cc3)OC(C)=O)cc2)cc1.
What is the InChIKey of [[4-[2-(4-hexylphenyl)ethyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino] acetate?
The InChIKey is XDDCEUMINIGOQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F3NO2/c1-3-4-5-6-7-25-8-10-26(11-9-25)12-13-27-14-16-28(17-15-27)22-35(37-24(2)36)23-29-18-20-30(21-19-29)31(32,33)34/h8-11,14-21H,3-7,12-13,22-23H2,1-2H3.
What are the key properties of [[4-[2-(4-hexylphenyl)ethyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino] acetate?
[[4-[2-(4-hexylphenyl)ethyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino] acetate has a molecular weight of 511.63 g/mol, XLogP of 8.09, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[2-(4-hexylphenyl)ethyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino] acetate is sourced from PubChem (CID 90813754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).