2-[[4-(dodecylcarbamoyl)phenyl]methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid

C30H39F3N2O4 — CID 67187610

IUPAC2-[[4-(dodecylcarbamoyl)phenyl]methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid
SMILESCCCCCCCCCCCCNC(=O)c1ccc(CN(Cc2ccccc2C(F)(F)F)C(=O)C(=O)O)cc1
InChIInChI=1S/C30H39F3N2O4/c1-2-3-4-5-6-7-8-9-10-13-20-34-27(36)24-18-16-23(17-19-24)21-35(28(37)29(38)39)22-25-14-11-12-15-26(25)30(31,32)33/h11-12,14-19H,2-10,13,20-22H2,1H3,(H,34,36)(H,38,39)
InChIKeyKYADQJBAJBBZIM-UHFFFAOYSA-N
MW548.65 g/mol
LogP6.97
Rot. Bonds16

About 2-[[4-(dodecylcarbamoyl)phenyl]methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid

2-[[4-(dodecylcarbamoyl)phenyl]methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid (PubChem CID 67187610) has the molecular formula C30H39F3N2O4 and a molecular weight of 548.65 g/mol. Its IUPAC name is 2-[[4-(dodecylcarbamoyl)phenyl]methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[[4-(dodecylcarbamoyl)phenyl]methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid
PubChem CID67187610
Molecular FormulaC30H39F3N2O4
Molecular Weight548.65 g/mol
Exact Mass548.29
IUPAC Name2-[[4-(dodecylcarbamoyl)phenyl]methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid
SMILESCCCCCCCCCCCCNC(=O)c1ccc(CN(Cc2ccccc2C(F)(F)F)C(=O)C(=O)O)cc1
InChIInChI=1S/C30H39F3N2O4/c1-2-3-4-5-6-7-8-9-10-13-20-34-27(36)24-18-16-23(17-19-24)21-35(28(37)29(38)39)22-25-14-11-12-15-26(25)30(31,32)33/h11-12,14-19H,2-10,13,20-22H2,1H3,(H,34,36)(H,38,39)
InChIKeyKYADQJBAJBBZIM-UHFFFAOYSA-N
XLogP6.97
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.65
LogP ≤ 56.97
H-Bond Donors ≤ 52
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-[[4-(dimethylamino)phenyl]methyl-[[4-(dodecylcarbamoyl)phenyl]methyl]amino]-2-oxoacetic acid
CID 11318426
2-[1-benzothiophen-3-ylmethyl-[[4-(dodecylcarbamoyl)phenyl]methyl]amino]-2-oxoacetic acid
CID 67185444
2-[[4-(dodecylcarbamoyl)phenyl]methyl-[5-(trifluoromethyl)heptyl]amino]-2-oxoacetic acid
CID 142684599
2-[[4-[4-(dodecylcarbamoyl)phenyl]phenyl]methyl-[[3-(trifluoromethoxy)phenyl]methyl]amino]-2-oxoacetic acid
CID 67187543
2-[[4-(dodecylcarbamoyl)phenyl]methyl-[1-[4-(trifluoromethyl)phenyl]butyl]amino]-2-oxoacetic acid
CID 67189051
2-[[3-(dodecylcarbamoyl)phenyl]methyl-[(4-phenoxyphenyl)methyl]amino]-2-oxoacetic acid
CID 11398984
2-[[2-bromo-4-(dodecylcarbamoyl)phenyl]methyl-[[3-(trifluoromethoxy)phenyl]methyl]amino]-2-oxoacetic acid
CID 69003349
(2S)-2-[[4-(dodecylcarbamoyl)phenyl]methyl-oxaloamino]-3-phenylpropanoic acid
CID 67187011
2-[2-(4-chlorophenyl)propyl-[[4-(dodecylcarbamoyl)phenyl]methyl]amino]-2-oxoacetic acid
CID 67186890
2-[1,3-benzodioxol-5-ylmethyl-[[3-(dodecylcarbamoyl)phenyl]methyl]amino]-2-oxoacetic acid
CID 11307005
N-octadecyl-2-(trifluoromethyl)benzamide
CID 91726413
N-hexadecyl-2-(trifluoromethyl)benzamide
CID 91726412

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(dodecylcarbamoyl)phenyl]methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid?
The IUPAC name of 2-[[4-(dodecylcarbamoyl)phenyl]methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid (CID 67187610) is 2-[[4-(dodecylcarbamoyl)phenyl]methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid.
What is the SMILES notation for 2-[[4-(dodecylcarbamoyl)phenyl]methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid?
The canonical SMILES for 2-[[4-(dodecylcarbamoyl)phenyl]methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid is CCCCCCCCCCCCNC(=O)c1ccc(CN(Cc2ccccc2C(F)(F)F)C(=O)C(=O)O)cc1.
What is the InChIKey of 2-[[4-(dodecylcarbamoyl)phenyl]methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid?
The InChIKey is KYADQJBAJBBZIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39F3N2O4/c1-2-3-4-5-6-7-8-9-10-13-20-34-27(36)24-18-16-23(17-19-24)21-35(28(37)29(38)39)22-25-14-11-12-15-26(25)30(31,32)33/h11-12,14-19H,2-10,13,20-22H2,1H3,(H,34,36)(H,38,39).
What are the key properties of 2-[[4-(dodecylcarbamoyl)phenyl]methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid?
2-[[4-(dodecylcarbamoyl)phenyl]methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid has a molecular weight of 548.65 g/mol, XLogP of 6.97, 16 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(dodecylcarbamoyl)phenyl]methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid is sourced from PubChem (CID 67187610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).