2-[[2-bromo-4-[2-(4-phenylphenyl)ethylcarbamoyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid

C32H26BrF3N2O4 — CID 67187272

IUPAC2-[[2-bromo-4-[2-(4-phenylphenyl)ethylcarbamoyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid
SMILESO=C(O)C(=O)N(Cc1ccc(C(F)(F)F)cc1)Cc1ccc(C(=O)NCCc2ccc(-c3ccccc3)cc2)cc1Br
InChIInChI=1S/C32H26BrF3N2O4/c33-28-18-25(29(39)37-17-16-21-6-10-24(11-7-21)23-4-2-1-3-5-23)12-13-26(28)20-38(30(40)31(41)42)19-22-8-14-27(15-9-22)32(34,35)36/h1-15,18H,16-17,19-20H2,(H,37,39)(H,41,42)
InChIKeyZZNPMWHYVREKJI-UHFFFAOYSA-N
MW639.47 g/mol
LogP6.72
Rot. Bonds9

About 2-[[2-bromo-4-[2-(4-phenylphenyl)ethylcarbamoyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid

2-[[2-bromo-4-[2-(4-phenylphenyl)ethylcarbamoyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid (PubChem CID 67187272) has the molecular formula C32H26BrF3N2O4 and a molecular weight of 639.47 g/mol. Its IUPAC name is 2-[[2-bromo-4-[2-(4-phenylphenyl)ethylcarbamoyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[[2-bromo-4-[2-(4-phenylphenyl)ethylcarbamoyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid
PubChem CID67187272
Molecular FormulaC32H26BrF3N2O4
Molecular Weight639.47 g/mol
Exact Mass638.10
IUPAC Name2-[[2-bromo-4-[2-(4-phenylphenyl)ethylcarbamoyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid
SMILESO=C(O)C(=O)N(Cc1ccc(C(F)(F)F)cc1)Cc1ccc(C(=O)NCCc2ccc(-c3ccccc3)cc2)cc1Br
InChIInChI=1S/C32H26BrF3N2O4/c33-28-18-25(29(39)37-17-16-21-6-10-24(11-7-21)23-4-2-1-3-5-23)12-13-26(28)20-38(30(40)31(41)42)19-22-8-14-27(15-9-22)32(34,35)36/h1-15,18H,16-17,19-20H2,(H,37,39)(H,41,42)
InChIKeyZZNPMWHYVREKJI-UHFFFAOYSA-N
XLogP6.72
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.47
LogP ≤ 56.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-oxo-2-[[4-(trifluoromethyl)phenyl]methyl-[[2-[3-[2-(2,4,6-trimethylphenyl)ethylcarbamoyl]phenyl]phenyl]methyl]amino]acetic acid
CID 69001634
2-[[4-(dodecylcarbamoyl)phenyl]methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid
CID 67187610
3-[[4-[7-[4-[4-(trifluoromethyl)phenyl]phenyl]heptyl]benzoyl]amino]propanoic acid
CID 67484764
N-(2-phenylethyl)-2-[4-(trifluoromethyl)phenyl]acetamide
CID 58853713
3-bromo-4-[[[3-(4-fluorophenyl)phenyl]methylamino]methyl]-N-[2-(4-phenoxyphenyl)ethyl]benzamide
CID 173196073
3-[4-(hydroxycarbamoyl)phenyl]-N-[2-[3-(trifluoromethyl)phenyl]ethyl]benzamide
CID 91058519
N-[2-[2-(hydroxymethyl)phenyl]ethyl]-4-(trifluoromethyl)benzamide
CID 20533940
N-[3-[[N'-methyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]carbamimidoyl]amino]propyl]benzamide
CID 111295499
2-[[4-[4-(dodecylcarbamoyl)phenyl]phenyl]methyl-[[3-(trifluoromethoxy)phenyl]methyl]amino]-2-oxoacetic acid
CID 67187543
ethyl 2-[(2-bromophenyl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetate
CID 67189049
4-(benzenesulfonamido)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]benzamide
CID 31147171
1-N,4-N-bis(2-phenylethyl)benzene-1,4-dicarboxamide
CID 984633

Frequently Asked Questions

What is the IUPAC name of 2-[[2-bromo-4-[2-(4-phenylphenyl)ethylcarbamoyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid?
The IUPAC name of 2-[[2-bromo-4-[2-(4-phenylphenyl)ethylcarbamoyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid (CID 67187272) is 2-[[2-bromo-4-[2-(4-phenylphenyl)ethylcarbamoyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid.
What is the SMILES notation for 2-[[2-bromo-4-[2-(4-phenylphenyl)ethylcarbamoyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid?
The canonical SMILES for 2-[[2-bromo-4-[2-(4-phenylphenyl)ethylcarbamoyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid is O=C(O)C(=O)N(Cc1ccc(C(F)(F)F)cc1)Cc1ccc(C(=O)NCCc2ccc(-c3ccccc3)cc2)cc1Br.
What is the InChIKey of 2-[[2-bromo-4-[2-(4-phenylphenyl)ethylcarbamoyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid?
The InChIKey is ZZNPMWHYVREKJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26BrF3N2O4/c33-28-18-25(29(39)37-17-16-21-6-10-24(11-7-21)23-4-2-1-3-5-23)12-13-26(28)20-38(30(40)31(41)42)19-22-8-14-27(15-9-22)32(34,35)36/h1-15,18H,16-17,19-20H2,(H,37,39)(H,41,42).
What are the key properties of 2-[[2-bromo-4-[2-(4-phenylphenyl)ethylcarbamoyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid?
2-[[2-bromo-4-[2-(4-phenylphenyl)ethylcarbamoyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid has a molecular weight of 639.47 g/mol, XLogP of 6.72, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-bromo-4-[2-(4-phenylphenyl)ethylcarbamoyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid is sourced from PubChem (CID 67187272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).