2-oxo-2-[[4-(trifluoromethyl)phenyl]methyl-[[2-[3-[2-(2,4,6-trimethylphenyl)ethylcarbamoyl]phenyl]phenyl]methyl]amino]acetic acid

C35H33F3N2O4 — CID 69001634

IUPAC2-oxo-2-[[4-(trifluoromethyl)phenyl]methyl-[[2-[3-[2-(2,4,6-trimethylphenyl)ethylcarbamoyl]phenyl]phenyl]methyl]amino]acetic acid
SMILESCc1cc(C)c(CCNC(=O)c2cccc(-c3ccccc3CN(Cc3ccc(C(F)(F)F)cc3)C(=O)C(=O)O)c2)c(C)c1
InChIInChI=1S/C35H33F3N2O4/c1-22-17-23(2)30(24(3)18-22)15-16-39-32(41)27-9-6-8-26(19-27)31-10-5-4-7-28(31)21-40(33(42)34(43)44)20-25-11-13-29(14-12-25)35(36,37)38/h4-14,17-19H,15-16,20-21H2,1-3H3,(H,39,41)(H,43,44)
InChIKeyAMABWYZGVCRIAT-UHFFFAOYSA-N
MW602.65 g/mol
LogP6.88
Rot. Bonds9

About 2-oxo-2-[[4-(trifluoromethyl)phenyl]methyl-[[2-[3-[2-(2,4,6-trimethylphenyl)ethylcarbamoyl]phenyl]phenyl]methyl]amino]acetic acid

2-oxo-2-[[4-(trifluoromethyl)phenyl]methyl-[[2-[3-[2-(2,4,6-trimethylphenyl)ethylcarbamoyl]phenyl]phenyl]methyl]amino]acetic acid (PubChem CID 69001634) has the molecular formula C35H33F3N2O4 and a molecular weight of 602.65 g/mol. Its IUPAC name is 2-oxo-2-[[4-(trifluoromethyl)phenyl]methyl-[[2-[3-[2-(2,4,6-trimethylphenyl)ethylcarbamoyl]phenyl]phenyl]methyl]amino]acetic acid.

Molecular Properties

Compound Name2-oxo-2-[[4-(trifluoromethyl)phenyl]methyl-[[2-[3-[2-(2,4,6-trimethylphenyl)ethylcarbamoyl]phenyl]phenyl]methyl]amino]acetic acid
PubChem CID69001634
Molecular FormulaC35H33F3N2O4
Molecular Weight602.65 g/mol
Exact Mass602.24
IUPAC Name2-oxo-2-[[4-(trifluoromethyl)phenyl]methyl-[[2-[3-[2-(2,4,6-trimethylphenyl)ethylcarbamoyl]phenyl]phenyl]methyl]amino]acetic acid
SMILESCc1cc(C)c(CCNC(=O)c2cccc(-c3ccccc3CN(Cc3ccc(C(F)(F)F)cc3)C(=O)C(=O)O)c2)c(C)c1
InChIInChI=1S/C35H33F3N2O4/c1-22-17-23(2)30(24(3)18-22)15-16-39-32(41)27-9-6-8-26(19-27)31-10-5-4-7-28(31)21-40(33(42)34(43)44)20-25-11-13-29(14-12-25)35(36,37)38/h4-14,17-19H,15-16,20-21H2,1-3H3,(H,39,41)(H,43,44)
InChIKeyAMABWYZGVCRIAT-UHFFFAOYSA-N
XLogP6.88
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.65
LogP ≤ 56.88
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-[[2-bromo-4-[2-(4-phenylphenyl)ethylcarbamoyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid
CID 67187272
2-[[4-(dodecylcarbamoyl)phenyl]methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid
CID 67187610
N-benzyl-3-(trifluoromethyl)-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 42698347
3-[2-[(dibenzylamino)methyl]phenyl]benzoic acid
CID 68518808
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-[3-[(4-pentylphenyl)methylcarbamoyl]phenyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid
CID 154454031
3-N-benzyl-1-N-[2-(2-fluorophenyl)ethyl]-3-N-methylbenzene-1,3-dicarboxamide
CID 109054514
3,4-dimethyl-N-[2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]benzamide
CID 108543008
N-(3,3-diphenylpropyl)-3-(trifluoromethyl)-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 42698385
N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 22225397
3-(carbamoylamino)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]benzamide
CID 26312131

Frequently Asked Questions

What is the IUPAC name of 2-oxo-2-[[4-(trifluoromethyl)phenyl]methyl-[[2-[3-[2-(2,4,6-trimethylphenyl)ethylcarbamoyl]phenyl]phenyl]methyl]amino]acetic acid?
The IUPAC name of 2-oxo-2-[[4-(trifluoromethyl)phenyl]methyl-[[2-[3-[2-(2,4,6-trimethylphenyl)ethylcarbamoyl]phenyl]phenyl]methyl]amino]acetic acid (CID 69001634) is 2-oxo-2-[[4-(trifluoromethyl)phenyl]methyl-[[2-[3-[2-(2,4,6-trimethylphenyl)ethylcarbamoyl]phenyl]phenyl]methyl]amino]acetic acid.
What is the SMILES notation for 2-oxo-2-[[4-(trifluoromethyl)phenyl]methyl-[[2-[3-[2-(2,4,6-trimethylphenyl)ethylcarbamoyl]phenyl]phenyl]methyl]amino]acetic acid?
The canonical SMILES for 2-oxo-2-[[4-(trifluoromethyl)phenyl]methyl-[[2-[3-[2-(2,4,6-trimethylphenyl)ethylcarbamoyl]phenyl]phenyl]methyl]amino]acetic acid is Cc1cc(C)c(CCNC(=O)c2cccc(-c3ccccc3CN(Cc3ccc(C(F)(F)F)cc3)C(=O)C(=O)O)c2)c(C)c1.
What is the InChIKey of 2-oxo-2-[[4-(trifluoromethyl)phenyl]methyl-[[2-[3-[2-(2,4,6-trimethylphenyl)ethylcarbamoyl]phenyl]phenyl]methyl]amino]acetic acid?
The InChIKey is AMABWYZGVCRIAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33F3N2O4/c1-22-17-23(2)30(24(3)18-22)15-16-39-32(41)27-9-6-8-26(19-27)31-10-5-4-7-28(31)21-40(33(42)34(43)44)20-25-11-13-29(14-12-25)35(36,37)38/h4-14,17-19H,15-16,20-21H2,1-3H3,(H,39,41)(H,43,44).
What are the key properties of 2-oxo-2-[[4-(trifluoromethyl)phenyl]methyl-[[2-[3-[2-(2,4,6-trimethylphenyl)ethylcarbamoyl]phenyl]phenyl]methyl]amino]acetic acid?
2-oxo-2-[[4-(trifluoromethyl)phenyl]methyl-[[2-[3-[2-(2,4,6-trimethylphenyl)ethylcarbamoyl]phenyl]phenyl]methyl]amino]acetic acid has a molecular weight of 602.65 g/mol, XLogP of 6.88, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-2-[[4-(trifluoromethyl)phenyl]methyl-[[2-[3-[2-(2,4,6-trimethylphenyl)ethylcarbamoyl]phenyl]phenyl]methyl]amino]acetic acid is sourced from PubChem (CID 69001634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).