2-[[2-[4-(dodecylcarbamoyl)phenyl]-1-[3-(trifluoromethyl)phenyl]ethyl]amino]-2-oxoacetic acid

C30H39F3N2O4 — CID 67186704

IUPAC2-[[2-[4-(dodecylcarbamoyl)phenyl]-1-[3-(trifluoromethyl)phenyl]ethyl]amino]-2-oxoacetic acid
SMILESCCCCCCCCCCCCNC(=O)c1ccc(CC(NC(=O)C(=O)O)c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C30H39F3N2O4/c1-2-3-4-5-6-7-8-9-10-11-19-34-27(36)23-17-15-22(16-18-23)20-26(35-28(37)29(38)39)24-13-12-14-25(21-24)30(31,32)33/h12-18,21,26H,2-11,19-20H2,1H3,(H,34,36)(H,35,37)(H,38,39)
InChIKeyFPTRMUHMDZYPQC-UHFFFAOYSA-N
MW548.65 g/mol
LogP6.84
Rot. Bonds16

About 2-[[2-[4-(dodecylcarbamoyl)phenyl]-1-[3-(trifluoromethyl)phenyl]ethyl]amino]-2-oxoacetic acid

2-[[2-[4-(dodecylcarbamoyl)phenyl]-1-[3-(trifluoromethyl)phenyl]ethyl]amino]-2-oxoacetic acid (PubChem CID 67186704) has the molecular formula C30H39F3N2O4 and a molecular weight of 548.65 g/mol. Its IUPAC name is 2-[[2-[4-(dodecylcarbamoyl)phenyl]-1-[3-(trifluoromethyl)phenyl]ethyl]amino]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[[2-[4-(dodecylcarbamoyl)phenyl]-1-[3-(trifluoromethyl)phenyl]ethyl]amino]-2-oxoacetic acid
PubChem CID67186704
Molecular FormulaC30H39F3N2O4
Molecular Weight548.65 g/mol
Exact Mass548.29
IUPAC Name2-[[2-[4-(dodecylcarbamoyl)phenyl]-1-[3-(trifluoromethyl)phenyl]ethyl]amino]-2-oxoacetic acid
SMILESCCCCCCCCCCCCNC(=O)c1ccc(CC(NC(=O)C(=O)O)c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C30H39F3N2O4/c1-2-3-4-5-6-7-8-9-10-11-19-34-27(36)23-17-15-22(16-18-23)20-26(35-28(37)29(38)39)24-13-12-14-25(21-24)30(31,32)33/h12-18,21,26H,2-11,19-20H2,1H3,(H,34,36)(H,35,37)(H,38,39)
InChIKeyFPTRMUHMDZYPQC-UHFFFAOYSA-N
XLogP6.84
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.65
LogP ≤ 56.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-[4-[3-(octylcarbamoyl)phenyl]phenyl]-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-2-oxoacetic acid
CID 69289599
[[4-(dodecylcarbamoyl)phenyl]methyl-[[3-(trifluoromethyl)phenyl]methyl]amino] acetate
CID 91389452
2-[[1-[4-(dodecylcarbamoyl)phenyl]-3-(2-phenoxyphenyl)propan-2-yl]amino]-2-oxoacetic acid
CID 67187288
1-N-butyl-4-N-[3-(trifluoromethyl)phenyl]benzene-1,4-dicarboxamide
CID 109043779
N-[4-oxo-4-[1-[3-(trifluoromethyl)phenyl]ethylamino]butyl]benzamide
CID 51181257
4-[3-amino-3-[4-(trifluoromethyl)phenyl]propyl]-N-dodecylbenzamide
CID 173223113
2-[[4-(dodecylcarbamoyl)phenyl]methyl-[1-[4-(trifluoromethyl)phenyl]butyl]amino]-2-oxoacetic acid
CID 67189051
[4-(dodecylcarbamoyl)phenyl]methyl-ethyl-[4-(trifluoromethyl)phenyl]azanium
CID 173223124
2-[[2-(1,2-diphenylethyl)-4-(dodecylcarbamoyl)phenyl]methylamino]-2-oxoacetic acid
CID 67190618
CID 131885807
CID 131885807
4-(aminomethyl)-N-dodecylbenzamide
CID 67188292
1-[3-(trifluoromethyl)phenyl]nonylhydrazine
CID 105193857

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-(dodecylcarbamoyl)phenyl]-1-[3-(trifluoromethyl)phenyl]ethyl]amino]-2-oxoacetic acid?
The IUPAC name of 2-[[2-[4-(dodecylcarbamoyl)phenyl]-1-[3-(trifluoromethyl)phenyl]ethyl]amino]-2-oxoacetic acid (CID 67186704) is 2-[[2-[4-(dodecylcarbamoyl)phenyl]-1-[3-(trifluoromethyl)phenyl]ethyl]amino]-2-oxoacetic acid.
What is the SMILES notation for 2-[[2-[4-(dodecylcarbamoyl)phenyl]-1-[3-(trifluoromethyl)phenyl]ethyl]amino]-2-oxoacetic acid?
The canonical SMILES for 2-[[2-[4-(dodecylcarbamoyl)phenyl]-1-[3-(trifluoromethyl)phenyl]ethyl]amino]-2-oxoacetic acid is CCCCCCCCCCCCNC(=O)c1ccc(CC(NC(=O)C(=O)O)c2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of 2-[[2-[4-(dodecylcarbamoyl)phenyl]-1-[3-(trifluoromethyl)phenyl]ethyl]amino]-2-oxoacetic acid?
The InChIKey is FPTRMUHMDZYPQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39F3N2O4/c1-2-3-4-5-6-7-8-9-10-11-19-34-27(36)23-17-15-22(16-18-23)20-26(35-28(37)29(38)39)24-13-12-14-25(21-24)30(31,32)33/h12-18,21,26H,2-11,19-20H2,1H3,(H,34,36)(H,35,37)(H,38,39).
What are the key properties of 2-[[2-[4-(dodecylcarbamoyl)phenyl]-1-[3-(trifluoromethyl)phenyl]ethyl]amino]-2-oxoacetic acid?
2-[[2-[4-(dodecylcarbamoyl)phenyl]-1-[3-(trifluoromethyl)phenyl]ethyl]amino]-2-oxoacetic acid has a molecular weight of 548.65 g/mol, XLogP of 6.84, 16 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-(dodecylcarbamoyl)phenyl]-1-[3-(trifluoromethyl)phenyl]ethyl]amino]-2-oxoacetic acid is sourced from PubChem (CID 67186704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).