4-[2-ethyl-3-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-3-yl]phenyl]butanoic acid

C24H25F3N2O3S — CID 70690602

IUPAC4-[2-ethyl-3-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-3-yl]phenyl]butanoic acid
SMILESCCc1c(CCCC(=O)O)cccc1-c1nsc(-c2ccc(OC(C)C)c(C(F)(F)F)c2)n1
InChIInChI=1S/C24H25F3N2O3S/c1-4-17-15(8-6-10-21(30)31)7-5-9-18(17)22-28-23(33-29-22)16-11-12-20(32-14(2)3)19(13-16)24(25,26)27/h5,7,9,11-14H,4,6,8,10H2,1-3H3,(H,30,31)
InChIKeyZZTOKGLTVIDFJO-UHFFFAOYSA-N
MW478.54 g/mol
LogP6.65
Rot. Bonds9

About 4-[2-ethyl-3-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-3-yl]phenyl]butanoic acid

4-[2-ethyl-3-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-3-yl]phenyl]butanoic acid (PubChem CID 70690602) has the molecular formula C24H25F3N2O3S and a molecular weight of 478.54 g/mol. Its IUPAC name is 4-[2-ethyl-3-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-3-yl]phenyl]butanoic acid.

Molecular Properties

Compound Name4-[2-ethyl-3-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-3-yl]phenyl]butanoic acid
PubChem CID70690602
Molecular FormulaC24H25F3N2O3S
Molecular Weight478.54 g/mol
Exact Mass478.15
IUPAC Name4-[2-ethyl-3-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-3-yl]phenyl]butanoic acid
SMILESCCc1c(CCCC(=O)O)cccc1-c1nsc(-c2ccc(OC(C)C)c(C(F)(F)F)c2)n1
InChIInChI=1S/C24H25F3N2O3S/c1-4-17-15(8-6-10-21(30)31)7-5-9-18(17)22-28-23(33-29-22)16-11-12-20(32-14(2)3)19(13-16)24(25,26)27/h5,7,9,11-14H,4,6,8,10H2,1-3H3,(H,30,31)
InChIKeyZZTOKGLTVIDFJO-UHFFFAOYSA-N
XLogP6.65
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.54
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-ethyl-3-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-3-yl]phenyl]butanoic acid?
The IUPAC name of 4-[2-ethyl-3-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-3-yl]phenyl]butanoic acid (CID 70690602) is 4-[2-ethyl-3-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-3-yl]phenyl]butanoic acid.
What is the SMILES notation for 4-[2-ethyl-3-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-3-yl]phenyl]butanoic acid?
The canonical SMILES for 4-[2-ethyl-3-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-3-yl]phenyl]butanoic acid is CCc1c(CCCC(=O)O)cccc1-c1nsc(-c2ccc(OC(C)C)c(C(F)(F)F)c2)n1.
What is the InChIKey of 4-[2-ethyl-3-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-3-yl]phenyl]butanoic acid?
The InChIKey is ZZTOKGLTVIDFJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N2O3S/c1-4-17-15(8-6-10-21(30)31)7-5-9-18(17)22-28-23(33-29-22)16-11-12-20(32-14(2)3)19(13-16)24(25,26)27/h5,7,9,11-14H,4,6,8,10H2,1-3H3,(H,30,31).
What are the key properties of 4-[2-ethyl-3-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-3-yl]phenyl]butanoic acid?
4-[2-ethyl-3-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-3-yl]phenyl]butanoic acid has a molecular weight of 478.54 g/mol, XLogP of 6.65, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-ethyl-3-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-3-yl]phenyl]butanoic acid is sourced from PubChem (CID 70690602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).