2-[[2-bromo-4-(dodecylcarbamoyl)phenyl]methyl-[[3-(trifluoromethoxy)phenyl]methyl]amino]-2-oxoacetic acid

C30H38BrF3N2O5 — CID 69003349

IUPAC2-[[2-bromo-4-(dodecylcarbamoyl)phenyl]methyl-[[3-(trifluoromethoxy)phenyl]methyl]amino]-2-oxoacetic acid
SMILESCCCCCCCCCCCCNC(=O)c1ccc(CN(Cc2cccc(OC(F)(F)F)c2)C(=O)C(=O)O)c(Br)c1
InChIInChI=1S/C30H38BrF3N2O5/c1-2-3-4-5-6-7-8-9-10-11-17-35-27(37)23-15-16-24(26(31)19-23)21-36(28(38)29(39)40)20-22-13-12-14-25(18-22)41-30(32,33)34/h12-16,18-19H,2-11,17,20-21H2,1H3,(H,35,37)(H,39,40)
InChIKeyQNVXSPMPOWRWKJ-UHFFFAOYSA-N
MW643.54 g/mol
LogP7.61
Rot. Bonds17

About 2-[[2-bromo-4-(dodecylcarbamoyl)phenyl]methyl-[[3-(trifluoromethoxy)phenyl]methyl]amino]-2-oxoacetic acid

2-[[2-bromo-4-(dodecylcarbamoyl)phenyl]methyl-[[3-(trifluoromethoxy)phenyl]methyl]amino]-2-oxoacetic acid (PubChem CID 69003349) has the molecular formula C30H38BrF3N2O5 and a molecular weight of 643.54 g/mol. Its IUPAC name is 2-[[2-bromo-4-(dodecylcarbamoyl)phenyl]methyl-[[3-(trifluoromethoxy)phenyl]methyl]amino]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[[2-bromo-4-(dodecylcarbamoyl)phenyl]methyl-[[3-(trifluoromethoxy)phenyl]methyl]amino]-2-oxoacetic acid
PubChem CID69003349
Molecular FormulaC30H38BrF3N2O5
Molecular Weight643.54 g/mol
Exact Mass642.19
IUPAC Name2-[[2-bromo-4-(dodecylcarbamoyl)phenyl]methyl-[[3-(trifluoromethoxy)phenyl]methyl]amino]-2-oxoacetic acid
SMILESCCCCCCCCCCCCNC(=O)c1ccc(CN(Cc2cccc(OC(F)(F)F)c2)C(=O)C(=O)O)c(Br)c1
InChIInChI=1S/C30H38BrF3N2O5/c1-2-3-4-5-6-7-8-9-10-11-17-35-27(37)23-15-16-24(26(31)19-23)21-36(28(38)29(39)40)20-22-13-12-14-25(18-22)41-30(32,33)34/h12-16,18-19H,2-11,17,20-21H2,1H3,(H,35,37)(H,39,40)
InChIKeyQNVXSPMPOWRWKJ-UHFFFAOYSA-N
XLogP7.61
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.54
LogP ≤ 57.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[[2-bromo-4-(dodecylcarbamoyl)phenyl]methyl-[[3-(trifluoromethoxy)phenyl]methyl]amino]-2-oxoacetic acid 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

2-[[4-[4-(dodecylcarbamoyl)phenyl]phenyl]methyl-[[3-(trifluoromethoxy)phenyl]methyl]amino]-2-oxoacetic acid
CID 67187543
2-[[3-(dodecylcarbamoyl)phenyl]methyl-[(4-phenoxyphenyl)methyl]amino]-2-oxoacetic acid
CID 11398984
2-[[4-(dodecylcarbamoyl)phenyl]methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid
CID 67187610
2-[[3-(dodecylcarbamoyl)phenyl]methyl-(thiophen-3-ylmethyl)amino]-2-oxoacetic acid
CID 10311105
2-[1,3-benzodioxol-5-ylmethyl-[[3-(dodecylcarbamoyl)phenyl]methyl]amino]-2-oxoacetic acid
CID 11307005
2-[[2-bromo-4-[2-(4-phenylphenyl)ethylcarbamoyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid
CID 67187272
2-[[4-(dimethylamino)phenyl]methyl-[[4-(dodecylcarbamoyl)phenyl]methyl]amino]-2-oxoacetic acid
CID 11318426
2-[[5-[2-[[4-(dihydroxyamino)phenyl]methyl-[[4-(dodecylcarbamoyl)phenyl]methyl]amino]-2-oxoacetyl]oxycarbonylthiophen-2-yl]methyl-[[3-(dodecylcarbamoyl)phenyl]methyl]amino]-2-oxoacetic acid
CID 123830801
3-bromo-4-tert-butyl-N-heptylbenzamide
CID 3399174
2-[1-benzothiophen-3-ylmethyl-[[4-(dodecylcarbamoyl)phenyl]methyl]amino]-2-oxoacetic acid
CID 67185444
3-bromo-N-[(4-pentylphenyl)methyl]-4-[[[2-(trifluoromethoxy)phenyl]methylamino]methyl]benzamide
CID 69291655
2-[[4-(dodecylcarbamoyl)phenyl]methyl-[5-(trifluoromethyl)heptyl]amino]-2-oxoacetic acid
CID 142684599

Frequently Asked Questions

What is the IUPAC name of 2-[[2-bromo-4-(dodecylcarbamoyl)phenyl]methyl-[[3-(trifluoromethoxy)phenyl]methyl]amino]-2-oxoacetic acid?
The IUPAC name of 2-[[2-bromo-4-(dodecylcarbamoyl)phenyl]methyl-[[3-(trifluoromethoxy)phenyl]methyl]amino]-2-oxoacetic acid (CID 69003349) is 2-[[2-bromo-4-(dodecylcarbamoyl)phenyl]methyl-[[3-(trifluoromethoxy)phenyl]methyl]amino]-2-oxoacetic acid.
What is the SMILES notation for 2-[[2-bromo-4-(dodecylcarbamoyl)phenyl]methyl-[[3-(trifluoromethoxy)phenyl]methyl]amino]-2-oxoacetic acid?
The canonical SMILES for 2-[[2-bromo-4-(dodecylcarbamoyl)phenyl]methyl-[[3-(trifluoromethoxy)phenyl]methyl]amino]-2-oxoacetic acid is CCCCCCCCCCCCNC(=O)c1ccc(CN(Cc2cccc(OC(F)(F)F)c2)C(=O)C(=O)O)c(Br)c1.
What is the InChIKey of 2-[[2-bromo-4-(dodecylcarbamoyl)phenyl]methyl-[[3-(trifluoromethoxy)phenyl]methyl]amino]-2-oxoacetic acid?
The InChIKey is QNVXSPMPOWRWKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38BrF3N2O5/c1-2-3-4-5-6-7-8-9-10-11-17-35-27(37)23-15-16-24(26(31)19-23)21-36(28(38)29(39)40)20-22-13-12-14-25(18-22)41-30(32,33)34/h12-16,18-19H,2-11,17,20-21H2,1H3,(H,35,37)(H,39,40).
What are the key properties of 2-[[2-bromo-4-(dodecylcarbamoyl)phenyl]methyl-[[3-(trifluoromethoxy)phenyl]methyl]amino]-2-oxoacetic acid?
2-[[2-bromo-4-(dodecylcarbamoyl)phenyl]methyl-[[3-(trifluoromethoxy)phenyl]methyl]amino]-2-oxoacetic acid has a molecular weight of 643.54 g/mol, XLogP of 7.61, 17 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-bromo-4-(dodecylcarbamoyl)phenyl]methyl-[[3-(trifluoromethoxy)phenyl]methyl]amino]-2-oxoacetic acid is sourced from PubChem (CID 69003349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).