2-methyl-2-[4-[2-[4-[[3-(trifluoromethyl)phenyl]carbamothioylamino]phenyl]ethyl]phenoxy]propanoic acid

C26H25F3N2O3S — CID 89312875

IUPAC2-methyl-2-[4-[2-[4-[[3-(trifluoromethyl)phenyl]carbamothioylamino]phenyl]ethyl]phenoxy]propanoic acid
SMILESCC(C)(Oc1ccc(CCc2ccc(NC(=S)Nc3cccc(C(F)(F)F)c3)cc2)cc1)C(=O)O
InChIInChI=1S/C26H25F3N2O3S/c1-25(2,23(32)33)34-22-14-10-18(11-15-22)7-6-17-8-12-20(13-9-17)30-24(35)31-21-5-3-4-19(16-21)26(27,28)29/h3-5,8-16H,6-7H2,1-2H3,(H,32,33)(H2,30,31,35)
InChIKeyXWFLEKCYBUQCHA-UHFFFAOYSA-N
MW502.56 g/mol
LogP6.54
Rot. Bonds8

About 2-methyl-2-[4-[2-[4-[[3-(trifluoromethyl)phenyl]carbamothioylamino]phenyl]ethyl]phenoxy]propanoic acid

2-methyl-2-[4-[2-[4-[[3-(trifluoromethyl)phenyl]carbamothioylamino]phenyl]ethyl]phenoxy]propanoic acid (PubChem CID 89312875) has the molecular formula C26H25F3N2O3S and a molecular weight of 502.56 g/mol. Its IUPAC name is 2-methyl-2-[4-[2-[4-[[3-(trifluoromethyl)phenyl]carbamothioylamino]phenyl]ethyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[4-[2-[4-[[3-(trifluoromethyl)phenyl]carbamothioylamino]phenyl]ethyl]phenoxy]propanoic acid
PubChem CID89312875
Molecular FormulaC26H25F3N2O3S
Molecular Weight502.56 g/mol
Exact Mass502.15
IUPAC Name2-methyl-2-[4-[2-[4-[[3-(trifluoromethyl)phenyl]carbamothioylamino]phenyl]ethyl]phenoxy]propanoic acid
SMILESCC(C)(Oc1ccc(CCc2ccc(NC(=S)Nc3cccc(C(F)(F)F)c3)cc2)cc1)C(=O)O
InChIInChI=1S/C26H25F3N2O3S/c1-25(2,23(32)33)34-22-14-10-18(11-15-22)7-6-17-8-12-20(13-9-17)30-24(35)31-21-5-3-4-19(16-21)26(27,28)29/h3-5,8-16H,6-7H2,1-2H3,(H,32,33)(H2,30,31,35)
InChIKeyXWFLEKCYBUQCHA-UHFFFAOYSA-N
XLogP6.54
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.56
LogP ≤ 56.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-2-[4-[[3-(trifluoromethyl)phenyl]carbamoyl]phenoxy]propanoic acid
CID 22687485
1,3-bis[3-(trifluoromethyl)phenyl]thiourea
CID 2803092
4-(phenylcarbamothioylamino)-N-[3-(trifluoromethyl)phenyl]benzamide
CID 28639160
2-methyl-2-[4-[2-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]ethynyl]phenoxy]propanoic acid
CID 69416448
2-(4-chlorophenoxy)-2-methyl-N-[3-(trifluoromethyl)phenyl]propanamide
CID 982295
4-[[4-(2-phenylethoxy)benzoyl]carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 43887345
1-(3-methoxyphenyl)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 976911
N-(4-butylphenyl)-N'-[3-(trifluoromethyl)phenyl]oxamide
CID 108501318
1-(3-phenylpropanoylamino)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 17371957
1-[2-(4-methoxyphenyl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 970411
1-(4-hexylphenyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 27255794
2-oxo-N-[3-(trifluoromethyl)phenyl]propanethioamide
CID 141059114

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[4-[2-[4-[[3-(trifluoromethyl)phenyl]carbamothioylamino]phenyl]ethyl]phenoxy]propanoic acid?
The IUPAC name of 2-methyl-2-[4-[2-[4-[[3-(trifluoromethyl)phenyl]carbamothioylamino]phenyl]ethyl]phenoxy]propanoic acid (CID 89312875) is 2-methyl-2-[4-[2-[4-[[3-(trifluoromethyl)phenyl]carbamothioylamino]phenyl]ethyl]phenoxy]propanoic acid.
What is the SMILES notation for 2-methyl-2-[4-[2-[4-[[3-(trifluoromethyl)phenyl]carbamothioylamino]phenyl]ethyl]phenoxy]propanoic acid?
The canonical SMILES for 2-methyl-2-[4-[2-[4-[[3-(trifluoromethyl)phenyl]carbamothioylamino]phenyl]ethyl]phenoxy]propanoic acid is CC(C)(Oc1ccc(CCc2ccc(NC(=S)Nc3cccc(C(F)(F)F)c3)cc2)cc1)C(=O)O.
What is the InChIKey of 2-methyl-2-[4-[2-[4-[[3-(trifluoromethyl)phenyl]carbamothioylamino]phenyl]ethyl]phenoxy]propanoic acid?
The InChIKey is XWFLEKCYBUQCHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N2O3S/c1-25(2,23(32)33)34-22-14-10-18(11-15-22)7-6-17-8-12-20(13-9-17)30-24(35)31-21-5-3-4-19(16-21)26(27,28)29/h3-5,8-16H,6-7H2,1-2H3,(H,32,33)(H2,30,31,35).
What are the key properties of 2-methyl-2-[4-[2-[4-[[3-(trifluoromethyl)phenyl]carbamothioylamino]phenyl]ethyl]phenoxy]propanoic acid?
2-methyl-2-[4-[2-[4-[[3-(trifluoromethyl)phenyl]carbamothioylamino]phenyl]ethyl]phenoxy]propanoic acid has a molecular weight of 502.56 g/mol, XLogP of 6.54, 8 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-[4-[[3-(trifluoromethyl)phenyl]carbamothioylamino]phenyl]ethyl]phenoxy]propanoic acid is sourced from PubChem (CID 89312875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).