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

C25H27F3N2O4S — CID 11156449

IUPAC2-methyl-2-[2-methyl-4-[1-[5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]pentoxy]phenoxy]propanoic acid
SMILESCCCCC(Oc1ccc(OC(C)(C)C(=O)O)c(C)c1)c1nnc(-c2ccc(C(F)(F)F)cc2)s1
InChIInChI=1S/C25H27F3N2O4S/c1-5-6-7-20(33-18-12-13-19(15(2)14-18)34-24(3,4)23(31)32)22-30-29-21(35-22)16-8-10-17(11-9-16)25(26,27)28/h8-14,20H,5-7H2,1-4H3,(H,31,32)
InChIKeyQEULBAXEWVIYMU-UHFFFAOYSA-N
MW508.56 g/mol
LogP7.08
Rot. Bonds10

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

2-methyl-2-[2-methyl-4-[1-[5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]pentoxy]phenoxy]propanoic acid (PubChem CID 11156449) has the molecular formula C25H27F3N2O4S and a molecular weight of 508.56 g/mol. Its IUPAC name is 2-methyl-2-[2-methyl-4-[1-[5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]pentoxy]phenoxy]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[2-methyl-4-[1-[5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]pentoxy]phenoxy]propanoic acid
PubChem CID11156449
Molecular FormulaC25H27F3N2O4S
Molecular Weight508.56 g/mol
Exact Mass508.16
IUPAC Name2-methyl-2-[2-methyl-4-[1-[5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]pentoxy]phenoxy]propanoic acid
SMILESCCCCC(Oc1ccc(OC(C)(C)C(=O)O)c(C)c1)c1nnc(-c2ccc(C(F)(F)F)cc2)s1
InChIInChI=1S/C25H27F3N2O4S/c1-5-6-7-20(33-18-12-13-19(15(2)14-18)34-24(3,4)23(31)32)22-30-29-21(35-22)16-8-10-17(11-9-16)25(26,27)28/h8-14,20H,5-7H2,1-4H3,(H,31,32)
InChIKeyQEULBAXEWVIYMU-UHFFFAOYSA-N
XLogP7.08
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.56
LogP ≤ 57.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[2-methyl-4-[1-[5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]pentoxy]phenoxy]propanoic acid?
The IUPAC name of 2-methyl-2-[2-methyl-4-[1-[5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]pentoxy]phenoxy]propanoic acid (CID 11156449) is 2-methyl-2-[2-methyl-4-[1-[5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]pentoxy]phenoxy]propanoic acid.
What is the SMILES notation for 2-methyl-2-[2-methyl-4-[1-[5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]pentoxy]phenoxy]propanoic acid?
The canonical SMILES for 2-methyl-2-[2-methyl-4-[1-[5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]pentoxy]phenoxy]propanoic acid is CCCCC(Oc1ccc(OC(C)(C)C(=O)O)c(C)c1)c1nnc(-c2ccc(C(F)(F)F)cc2)s1.
What is the InChIKey of 2-methyl-2-[2-methyl-4-[1-[5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]pentoxy]phenoxy]propanoic acid?
The InChIKey is QEULBAXEWVIYMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N2O4S/c1-5-6-7-20(33-18-12-13-19(15(2)14-18)34-24(3,4)23(31)32)22-30-29-21(35-22)16-8-10-17(11-9-16)25(26,27)28/h8-14,20H,5-7H2,1-4H3,(H,31,32).
What are the key properties of 2-methyl-2-[2-methyl-4-[1-[5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]pentoxy]phenoxy]propanoic acid?
2-methyl-2-[2-methyl-4-[1-[5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]pentoxy]phenoxy]propanoic acid has a molecular weight of 508.56 g/mol, XLogP of 7.08, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[2-methyl-4-[1-[5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]pentoxy]phenoxy]propanoic acid is sourced from PubChem (CID 11156449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).