ethyl 2-[(4-dec-1-ynylphenyl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetate

C29H34F3NO3 — CID 67187479

IUPACethyl 2-[(4-dec-1-ynylphenyl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetate
SMILESCCCCCCCCC#Cc1ccc(CN(Cc2ccc(C(F)(F)F)cc2)C(=O)C(=O)OCC)cc1
InChIInChI=1S/C29H34F3NO3/c1-3-5-6-7-8-9-10-11-12-23-13-15-24(16-14-23)21-33(27(34)28(35)36-4-2)22-25-17-19-26(20-18-25)29(30,31)32/h13-20H,3-10,21-22H2,1-2H3
InChIKeySWERYEGXCJJPHW-UHFFFAOYSA-N
MW501.59 g/mol
LogP6.90
Rot. Bonds11

About ethyl 2-[(4-dec-1-ynylphenyl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetate

ethyl 2-[(4-dec-1-ynylphenyl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetate (PubChem CID 67187479) has the molecular formula C29H34F3NO3 and a molecular weight of 501.59 g/mol. Its IUPAC name is ethyl 2-[(4-dec-1-ynylphenyl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[(4-dec-1-ynylphenyl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetate
PubChem CID67187479
Molecular FormulaC29H34F3NO3
Molecular Weight501.59 g/mol
Exact Mass501.25
IUPAC Nameethyl 2-[(4-dec-1-ynylphenyl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetate
SMILESCCCCCCCCC#Cc1ccc(CN(Cc2ccc(C(F)(F)F)cc2)C(=O)C(=O)OCC)cc1
InChIInChI=1S/C29H34F3NO3/c1-3-5-6-7-8-9-10-11-12-23-13-15-24(16-14-23)21-33(27(34)28(35)36-4-2)22-25-17-19-26(20-18-25)29(30,31)32/h13-20H,3-10,21-22H2,1-2H3
InChIKeySWERYEGXCJJPHW-UHFFFAOYSA-N
XLogP6.90
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.59
LogP ≤ 56.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze ethyl 2-[(4-dec-1-ynylphenyl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[(6-dodec-1-ynyl-3-pyridinyl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetate
CID 67187465
2-[[4-(11-methoxy-11-oxoundec-1-ynyl)phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid
CID 10289498
2-[(4-oct-1-ynylphenyl)methyl-[1-[4-(trifluoromethyl)phenyl]propyl]amino]-2-oxoacetic acid
CID 67187816
[1-[(4-oct-1-ynylphenyl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]peroxy-1-oxobutan-2-yl] acetate
CID 91394225
ethyl 2-[(2-bromophenyl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetate
CID 67189049
4-[4-[[(2-ethoxy-2-oxoacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl]benzoate
CID 150037764
1-hex-1-ynyl-4-(trifluoromethyl)benzene
CID 11736275
2-[[4-(11-hydroxyundec-1-ynyl)phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]oxyacetic acid
CID 141074526
2-[[4-[2-(4-hexylphenyl)ethynyl]phenyl]methyl-[2-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]-2-oxoacetic acid
CID 67187651
ethyl 2-[(4-bromonaphthalen-1-yl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetate
CID 67185469
2-[[4-[2-(4-hexylphenyl)ethynyl]phenyl]methyl-[1-[4-(trifluoromethyl)phenyl]propyl]amino]-2-oxoacetic acid
CID 67188561
11-[4-(trifluoromethyl)phenyl]undec-10-yn-5-ol
CID 170548876

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-dec-1-ynylphenyl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetate?
The IUPAC name of ethyl 2-[(4-dec-1-ynylphenyl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetate (CID 67187479) is ethyl 2-[(4-dec-1-ynylphenyl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[(4-dec-1-ynylphenyl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetate?
The canonical SMILES for ethyl 2-[(4-dec-1-ynylphenyl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetate is CCCCCCCCC#Cc1ccc(CN(Cc2ccc(C(F)(F)F)cc2)C(=O)C(=O)OCC)cc1.
What is the InChIKey of ethyl 2-[(4-dec-1-ynylphenyl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetate?
The InChIKey is SWERYEGXCJJPHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F3NO3/c1-3-5-6-7-8-9-10-11-12-23-13-15-24(16-14-23)21-33(27(34)28(35)36-4-2)22-25-17-19-26(20-18-25)29(30,31)32/h13-20H,3-10,21-22H2,1-2H3.
What are the key properties of ethyl 2-[(4-dec-1-ynylphenyl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetate?
ethyl 2-[(4-dec-1-ynylphenyl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetate has a molecular weight of 501.59 g/mol, XLogP of 6.90, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-dec-1-ynylphenyl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetate is sourced from PubChem (CID 67187479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).