2-methyl-2-[4-[1-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]pentylsulfanyl]phenoxy]propanoic acid

C24H25F3N2O4S — CID 11397800

IUPAC2-methyl-2-[4-[1-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]pentylsulfanyl]phenoxy]propanoic acid
SMILESCCCCC(Sc1ccc(OC(C)(C)C(=O)O)cc1)c1nnc(-c2ccc(C(F)(F)F)cc2)o1
InChIInChI=1S/C24H25F3N2O4S/c1-4-5-6-19(34-18-13-11-17(12-14-18)33-23(2,3)22(30)31)21-29-28-20(32-21)15-7-9-16(10-8-15)24(25,26)27/h7-14,19H,4-6H2,1-3H3,(H,30,31)
InChIKeyWTOAPUBPNZOPTP-UHFFFAOYSA-N
MW494.54 g/mol
LogP7.02
Rot. Bonds10

About 2-methyl-2-[4-[1-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]pentylsulfanyl]phenoxy]propanoic acid

2-methyl-2-[4-[1-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]pentylsulfanyl]phenoxy]propanoic acid (PubChem CID 11397800) has the molecular formula C24H25F3N2O4S and a molecular weight of 494.54 g/mol. Its IUPAC name is 2-methyl-2-[4-[1-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]pentylsulfanyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[4-[1-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]pentylsulfanyl]phenoxy]propanoic acid
PubChem CID11397800
Molecular FormulaC24H25F3N2O4S
Molecular Weight494.54 g/mol
Exact Mass494.15
IUPAC Name2-methyl-2-[4-[1-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]pentylsulfanyl]phenoxy]propanoic acid
SMILESCCCCC(Sc1ccc(OC(C)(C)C(=O)O)cc1)c1nnc(-c2ccc(C(F)(F)F)cc2)o1
InChIInChI=1S/C24H25F3N2O4S/c1-4-5-6-19(34-18-13-11-17(12-14-18)33-23(2,3)22(30)31)21-29-28-20(32-21)15-7-9-16(10-8-15)24(25,26)27/h7-14,19H,4-6H2,1-3H3,(H,30,31)
InChIKeyWTOAPUBPNZOPTP-UHFFFAOYSA-N
XLogP7.02
TPSA85.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.54
LogP ≤ 57.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-methyl-2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoic acid
CID 70356908
2-(1-bromopropyl)-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole
CID 62854380
2-[2-methyl-4-[(1S)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]pentyl]sulfanylphenoxy]acetic acid
CID 10480651
N-[5-amino-1-[5-[4-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]pentyl]acetamide
CID 142574897
2-methyl-2-[4-[3-[2-methyl-5-[4-(trifluoromethyl)phenyl]furan-3-yl]propoxy]phenoxy]propanoic acid
CID 23074271
2-[4-(1,1-difluoroethyl)phenoxy]-2-methylpropanoic acid
CID 143921045
2-methyl-2-[4-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methoxy]phenoxy]propanoic acid
CID 10112970
ethyl 5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole-2-carboxylate
CID 2815834
2-methyl-2-[4-[3-[2-propan-2-yl-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propyl]phenoxy]propanoic acid
CID 11306055
2-methyl-2-[4-[2-[[2-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]amino]-2-oxoethyl]phenoxy]propanoic acid
CID 11305970
N-[(1S)-2,2-dimethyl-1-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]propyl]-N-[(3S)-1,2-dioxo-1-[(2-oxo-1,3-oxazolidin-3-yl)amino]heptan-3-yl]carbamate
CID 162187491
2-(4-methoxyphenyl)-5-[1-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-1,3,4-oxadiazole
CID 43037201

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[4-[1-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]pentylsulfanyl]phenoxy]propanoic acid?
The IUPAC name of 2-methyl-2-[4-[1-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]pentylsulfanyl]phenoxy]propanoic acid (CID 11397800) is 2-methyl-2-[4-[1-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]pentylsulfanyl]phenoxy]propanoic acid.
What is the SMILES notation for 2-methyl-2-[4-[1-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]pentylsulfanyl]phenoxy]propanoic acid?
The canonical SMILES for 2-methyl-2-[4-[1-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]pentylsulfanyl]phenoxy]propanoic acid is CCCCC(Sc1ccc(OC(C)(C)C(=O)O)cc1)c1nnc(-c2ccc(C(F)(F)F)cc2)o1.
What is the InChIKey of 2-methyl-2-[4-[1-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]pentylsulfanyl]phenoxy]propanoic acid?
The InChIKey is WTOAPUBPNZOPTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N2O4S/c1-4-5-6-19(34-18-13-11-17(12-14-18)33-23(2,3)22(30)31)21-29-28-20(32-21)15-7-9-16(10-8-15)24(25,26)27/h7-14,19H,4-6H2,1-3H3,(H,30,31).
What are the key properties of 2-methyl-2-[4-[1-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]pentylsulfanyl]phenoxy]propanoic acid?
2-methyl-2-[4-[1-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]pentylsulfanyl]phenoxy]propanoic acid has a molecular weight of 494.54 g/mol, XLogP of 7.02, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[4-[1-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]pentylsulfanyl]phenoxy]propanoic acid is sourced from PubChem (CID 11397800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).