2-[[4-[2-(4-pentylphenyl)ethynyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid

C30H30F3NO2 — CID 69137552

IUPAC2-[[4-[2-(4-pentylphenyl)ethynyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid
SMILESCCCCCc1ccc(C#Cc2ccc(CN(CC(=O)O)Cc3ccc(C(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C30H30F3NO2/c1-2-3-4-5-23-6-8-24(9-7-23)10-11-25-12-14-26(15-13-25)20-34(22-29(35)36)21-27-16-18-28(19-17-27)30(31,32)33/h6-9,12-19H,2-5,20-22H2,1H3,(H,35,36)
InChIKeyHGNMQPAXMILTEY-UHFFFAOYSA-N
MW493.57 g/mol
LogP6.92
Rot. Bonds10

About 2-[[4-[2-(4-pentylphenyl)ethynyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid

2-[[4-[2-(4-pentylphenyl)ethynyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid (PubChem CID 69137552) has the molecular formula C30H30F3NO2 and a molecular weight of 493.57 g/mol. Its IUPAC name is 2-[[4-[2-(4-pentylphenyl)ethynyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[4-[2-(4-pentylphenyl)ethynyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid
PubChem CID69137552
Molecular FormulaC30H30F3NO2
Molecular Weight493.57 g/mol
Exact Mass493.22
IUPAC Name2-[[4-[2-(4-pentylphenyl)ethynyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid
SMILESCCCCCc1ccc(C#Cc2ccc(CN(CC(=O)O)Cc3ccc(C(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C30H30F3NO2/c1-2-3-4-5-23-6-8-24(9-7-23)10-11-25-12-14-26(15-13-25)20-34(22-29(35)36)21-27-16-18-28(19-17-27)30(31,32)33/h6-9,12-19H,2-5,20-22H2,1H3,(H,35,36)
InChIKeyHGNMQPAXMILTEY-UHFFFAOYSA-N
XLogP6.92
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.57
LogP ≤ 56.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-pentylphenyl)ethynyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid?
The IUPAC name of 2-[[4-[2-(4-pentylphenyl)ethynyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid (CID 69137552) is 2-[[4-[2-(4-pentylphenyl)ethynyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid.
What is the SMILES notation for 2-[[4-[2-(4-pentylphenyl)ethynyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid?
The canonical SMILES for 2-[[4-[2-(4-pentylphenyl)ethynyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid is CCCCCc1ccc(C#Cc2ccc(CN(CC(=O)O)Cc3ccc(C(F)(F)F)cc3)cc2)cc1.
What is the InChIKey of 2-[[4-[2-(4-pentylphenyl)ethynyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid?
The InChIKey is HGNMQPAXMILTEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F3NO2/c1-2-3-4-5-23-6-8-24(9-7-23)10-11-25-12-14-26(15-13-25)20-34(22-29(35)36)21-27-16-18-28(19-17-27)30(31,32)33/h6-9,12-19H,2-5,20-22H2,1H3,(H,35,36).
What are the key properties of 2-[[4-[2-(4-pentylphenyl)ethynyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid?
2-[[4-[2-(4-pentylphenyl)ethynyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid has a molecular weight of 493.57 g/mol, XLogP of 6.92, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-(4-pentylphenyl)ethynyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid is sourced from PubChem (CID 69137552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).