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

C29H26F3NO3 — CID 67186796

IUPAC2-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid
SMILESCCCCc1ccc(C#Cc2ccc(CN(Cc3ccc(C(F)(F)F)cc3)C(=O)C(=O)O)cc2)cc1
InChIInChI=1S/C29H26F3NO3/c1-2-3-4-21-5-7-22(8-6-21)9-10-23-11-13-24(14-12-23)19-33(27(34)28(35)36)20-25-15-17-26(18-16-25)29(30,31)32/h5-8,11-18H,2-4,19-20H2,1H3,(H,35,36)
InChIKeyHGABFWZGSXZNLW-UHFFFAOYSA-N
MW493.53 g/mol
LogP6.06
Rot. Bonds7

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

2-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid (PubChem CID 67186796) has the molecular formula C29H26F3NO3 and a molecular weight of 493.53 g/mol. Its IUPAC name is 2-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid
PubChem CID67186796
Molecular FormulaC29H26F3NO3
Molecular Weight493.53 g/mol
Exact Mass493.19
IUPAC Name2-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid
SMILESCCCCc1ccc(C#Cc2ccc(CN(Cc3ccc(C(F)(F)F)cc3)C(=O)C(=O)O)cc2)cc1
InChIInChI=1S/C29H26F3NO3/c1-2-3-4-21-5-7-22(8-6-21)9-10-23-11-13-24(14-12-23)19-33(27(34)28(35)36)20-25-15-17-26(18-16-25)29(30,31)32/h5-8,11-18H,2-4,19-20H2,1H3,(H,35,36)
InChIKeyHGABFWZGSXZNLW-UHFFFAOYSA-N
XLogP6.06
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.53
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid?
The IUPAC name of 2-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid (CID 67186796) is 2-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid.
What is the SMILES notation for 2-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid?
The canonical SMILES for 2-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid is CCCCc1ccc(C#Cc2ccc(CN(Cc3ccc(C(F)(F)F)cc3)C(=O)C(=O)O)cc2)cc1.
What is the InChIKey of 2-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid?
The InChIKey is HGABFWZGSXZNLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F3NO3/c1-2-3-4-21-5-7-22(8-6-21)9-10-23-11-13-24(14-12-23)19-33(27(34)28(35)36)20-25-15-17-26(18-16-25)29(30,31)32/h5-8,11-18H,2-4,19-20H2,1H3,(H,35,36).
What are the key properties of 2-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid?
2-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid has a molecular weight of 493.53 g/mol, XLogP of 6.06, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid is sourced from PubChem (CID 67186796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).