2-methyl-2-[4-[2-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]ethynyl]phenoxy]propanoic acid

C26H21F3N2O4 — CID 69416448

IUPAC2-methyl-2-[4-[2-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]ethynyl]phenoxy]propanoic acid
SMILESCC(C)(Oc1ccc(C#Cc2cccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)c2)cc1)C(=O)O
InChIInChI=1S/C26H21F3N2O4/c1-25(2,23(32)33)35-22-14-8-17(9-15-22)6-7-18-4-3-5-21(16-18)31-24(34)30-20-12-10-19(11-13-20)26(27,28)29/h3-5,8-16H,1-2H3,(H,32,33)(H2,30,31,34)
InChIKeyJRBBURNHINNOJE-UHFFFAOYSA-N
MW482.46 g/mol
LogP5.99
Rot. Bonds5

About 2-methyl-2-[4-[2-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]ethynyl]phenoxy]propanoic acid

2-methyl-2-[4-[2-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]ethynyl]phenoxy]propanoic acid (PubChem CID 69416448) has the molecular formula C26H21F3N2O4 and a molecular weight of 482.46 g/mol. Its IUPAC name is 2-methyl-2-[4-[2-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]ethynyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[4-[2-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]ethynyl]phenoxy]propanoic acid
PubChem CID69416448
Molecular FormulaC26H21F3N2O4
Molecular Weight482.46 g/mol
Exact Mass482.15
IUPAC Name2-methyl-2-[4-[2-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]ethynyl]phenoxy]propanoic acid
SMILESCC(C)(Oc1ccc(C#Cc2cccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)c2)cc1)C(=O)O
InChIInChI=1S/C26H21F3N2O4/c1-25(2,23(32)33)35-22-14-8-17(9-15-22)6-7-18-4-3-5-21(16-18)31-24(34)30-20-12-10-19(11-13-20)26(27,28)29/h3-5,8-16H,1-2H3,(H,32,33)(H2,30,31,34)
InChIKeyJRBBURNHINNOJE-UHFFFAOYSA-N
XLogP5.99
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.46
LogP ≤ 55.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-2-[4-[[3-(trifluoromethyl)phenyl]carbamoyl]phenoxy]propanoic acid
CID 22687485
tert-butyl N-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]carbamate
CID 171782912
2-methyl-2-[4-[2-[4-[[3-(trifluoromethyl)phenyl]carbamothioylamino]phenyl]ethyl]phenoxy]propanoic acid
CID 89312875
2-methyl-2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoic acid
CID 70356908
N-[3-(phenylcarbamoylamino)phenyl]-2-[4-(trifluoromethyl)phenoxy]acetamide
CID 55524065
1-(3-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 727768
1-[5-(2-phenylethynyl)-3-pyridinyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 2822471
3-phenyl-N-[4-(trifluoromethyl)phenyl]prop-2-ynamide
CID 156695258
1-(3-formylphenyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 87362484
N-[3-(2-phenylethynyl)phenyl]acetamide
CID 90074626
2-(4-chlorophenoxy)-2-methyl-N-[3-(trifluoromethyl)phenyl]propanamide
CID 982295
2-[4-[(4-amino-2-methoxyphenyl)carbamoylamino]phenoxy]-2-methylpropanoic acid
CID 639703

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[4-[2-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]ethynyl]phenoxy]propanoic acid?
The IUPAC name of 2-methyl-2-[4-[2-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]ethynyl]phenoxy]propanoic acid (CID 69416448) is 2-methyl-2-[4-[2-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]ethynyl]phenoxy]propanoic acid.
What is the SMILES notation for 2-methyl-2-[4-[2-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]ethynyl]phenoxy]propanoic acid?
The canonical SMILES for 2-methyl-2-[4-[2-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]ethynyl]phenoxy]propanoic acid is CC(C)(Oc1ccc(C#Cc2cccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)c2)cc1)C(=O)O.
What is the InChIKey of 2-methyl-2-[4-[2-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]ethynyl]phenoxy]propanoic acid?
The InChIKey is JRBBURNHINNOJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3N2O4/c1-25(2,23(32)33)35-22-14-8-17(9-15-22)6-7-18-4-3-5-21(16-18)31-24(34)30-20-12-10-19(11-13-20)26(27,28)29/h3-5,8-16H,1-2H3,(H,32,33)(H2,30,31,34).
What are the key properties of 2-methyl-2-[4-[2-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]ethynyl]phenoxy]propanoic acid?
2-methyl-2-[4-[2-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]ethynyl]phenoxy]propanoic acid has a molecular weight of 482.46 g/mol, XLogP of 5.99, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[4-[2-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]ethynyl]phenoxy]propanoic acid is sourced from PubChem (CID 69416448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).