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

C28H26F3NO2 — CID 69291838

IUPAC2-[[4-[2-(4-propylphenyl)ethynyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid
SMILESCCCc1ccc(C#Cc2ccc(CN(CC(=O)O)Cc3ccc(C(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C28H26F3NO2/c1-2-3-21-4-6-22(7-5-21)8-9-23-10-12-24(13-11-23)18-32(20-27(33)34)19-25-14-16-26(17-15-25)28(29,30)31/h4-7,10-17H,2-3,18-20H2,1H3,(H,33,34)
InChIKeyCQGUIDZQODYFRL-UHFFFAOYSA-N
MW465.52 g/mol
LogP6.14
Rot. Bonds8

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

2-[[4-[2-(4-propylphenyl)ethynyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid (PubChem CID 69291838) has the molecular formula C28H26F3NO2 and a molecular weight of 465.52 g/mol. Its IUPAC name is 2-[[4-[2-(4-propylphenyl)ethynyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[4-[2-(4-propylphenyl)ethynyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid
PubChem CID69291838
Molecular FormulaC28H26F3NO2
Molecular Weight465.52 g/mol
Exact Mass465.19
IUPAC Name2-[[4-[2-(4-propylphenyl)ethynyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid
SMILESCCCc1ccc(C#Cc2ccc(CN(CC(=O)O)Cc3ccc(C(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C28H26F3NO2/c1-2-3-21-4-6-22(7-5-21)8-9-23-10-12-24(13-11-23)18-32(20-27(33)34)19-25-14-16-26(17-15-25)28(29,30)31/h4-7,10-17H,2-3,18-20H2,1H3,(H,33,34)
InChIKeyCQGUIDZQODYFRL-UHFFFAOYSA-N
XLogP6.14
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.52
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(Dibenzylamino)acetic acid
CID 174082
Lithium 2-[methyl-[3-phenyl-4-[4-(trifluoromethyl)phenyl]butyl]amino]acetate
CID 44303910
N',N'-dimethyl-N-[[4-[4-[(2-phenylethylamino)methyl]phenyl]phenyl]methyl]propane-1,3-diamine;2,2,2-trifluoroacetic acid
CID 44536151
2-((r)-2-Methyl-4-((r)-phenyl(3-(trifluoromethyl)phenyl)methyl)piperazin-1-yl)acetic acid
CID 25063368
2-[[4-[2-(4-Hexylphenyl)ethynyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid
CID 10129523
2-[1-[3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]ethylamino]acetic acid
CID 147608106
2-[[4-(Dimethylamino)-1,4-diphenylcyclohexyl]-methylamino]acetic acid
CID 68632816
[Bis-(3,5-bis-trifluoromethylbenzyl)-amino]-acetic acid
CID 89145048
2-[[4-(11-Fluoroundec-1-ynyl)phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid
CID 67140738
2-[(2R)-2-methyl-4-[(R)-phenyl-[4-(2-phenylethynyl)phenyl]methyl]piperazin-1-yl]acetic acid
CID 25063535
2-[(2R)-2-methyl-4-[(R)-[4-(4-methylphenyl)phenyl]-phenylmethyl]piperazin-1-yl]acetic acid
CID 68997427
Benzenemethanamine, N,N-bis(phenylmethyl)-, acetate (1:1)
CID 106369

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-(4-propylphenyl)ethynyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid?
The IUPAC name of 2-[[4-[2-(4-propylphenyl)ethynyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid (CID 69291838) is 2-[[4-[2-(4-propylphenyl)ethynyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid.
What is the SMILES notation for 2-[[4-[2-(4-propylphenyl)ethynyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid?
The canonical SMILES for 2-[[4-[2-(4-propylphenyl)ethynyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid is CCCc1ccc(C#Cc2ccc(CN(CC(=O)O)Cc3ccc(C(F)(F)F)cc3)cc2)cc1.
What is the InChIKey of 2-[[4-[2-(4-propylphenyl)ethynyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid?
The InChIKey is CQGUIDZQODYFRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3NO2/c1-2-3-21-4-6-22(7-5-21)8-9-23-10-12-24(13-11-23)18-32(20-27(33)34)19-25-14-16-26(17-15-25)28(29,30)31/h4-7,10-17H,2-3,18-20H2,1H3,(H,33,34).
What are the key properties of 2-[[4-[2-(4-propylphenyl)ethynyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid?
2-[[4-[2-(4-propylphenyl)ethynyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid has a molecular weight of 465.52 g/mol, XLogP of 6.14, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-(4-propylphenyl)ethynyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid is sourced from PubChem (CID 69291838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).