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

C23H24F3N3O3S — CID 70688545

IUPAC4-[4-ethyl-5-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-3-yl]-3-pyridinyl]butanoic acid
SMILESCCc1c(CCCC(=O)O)cncc1-c1nsc(-c2ccc(OC(C)C)c(C(F)(F)F)c2)n1
InChIInChI=1S/C23H24F3N3O3S/c1-4-16-15(6-5-7-20(30)31)11-27-12-17(16)21-28-22(33-29-21)14-8-9-19(32-13(2)3)18(10-14)23(24,25)26/h8-13H,4-7H2,1-3H3,(H,30,31)
InChIKeyQNDRRVJOUAJPFU-UHFFFAOYSA-N
MW479.52 g/mol
LogP6.04
Rot. Bonds9

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

4-[4-ethyl-5-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-3-yl]-3-pyridinyl]butanoic acid (PubChem CID 70688545) has the molecular formula C23H24F3N3O3S and a molecular weight of 479.52 g/mol. Its IUPAC name is 4-[4-ethyl-5-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-3-yl]-3-pyridinyl]butanoic acid.

Molecular Properties

Compound Name4-[4-ethyl-5-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-3-yl]-3-pyridinyl]butanoic acid
PubChem CID70688545
Molecular FormulaC23H24F3N3O3S
Molecular Weight479.52 g/mol
Exact Mass479.15
IUPAC Name4-[4-ethyl-5-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-3-yl]-3-pyridinyl]butanoic acid
SMILESCCc1c(CCCC(=O)O)cncc1-c1nsc(-c2ccc(OC(C)C)c(C(F)(F)F)c2)n1
InChIInChI=1S/C23H24F3N3O3S/c1-4-16-15(6-5-7-20(30)31)11-27-12-17(16)21-28-22(33-29-21)14-8-9-19(32-13(2)3)18(10-14)23(24,25)26/h8-13H,4-7H2,1-3H3,(H,30,31)
InChIKeyQNDRRVJOUAJPFU-UHFFFAOYSA-N
XLogP6.04
TPSA85.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.52
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-ethyl-5-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-3-yl]-3-pyridinyl]butanoic acid?
The IUPAC name of 4-[4-ethyl-5-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-3-yl]-3-pyridinyl]butanoic acid (CID 70688545) is 4-[4-ethyl-5-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-3-yl]-3-pyridinyl]butanoic acid.
What is the SMILES notation for 4-[4-ethyl-5-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-3-yl]-3-pyridinyl]butanoic acid?
The canonical SMILES for 4-[4-ethyl-5-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-3-yl]-3-pyridinyl]butanoic acid is CCc1c(CCCC(=O)O)cncc1-c1nsc(-c2ccc(OC(C)C)c(C(F)(F)F)c2)n1.
What is the InChIKey of 4-[4-ethyl-5-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-3-yl]-3-pyridinyl]butanoic acid?
The InChIKey is QNDRRVJOUAJPFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N3O3S/c1-4-16-15(6-5-7-20(30)31)11-27-12-17(16)21-28-22(33-29-21)14-8-9-19(32-13(2)3)18(10-14)23(24,25)26/h8-13H,4-7H2,1-3H3,(H,30,31).
What are the key properties of 4-[4-ethyl-5-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-3-yl]-3-pyridinyl]butanoic acid?
4-[4-ethyl-5-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-3-yl]-3-pyridinyl]butanoic acid has a molecular weight of 479.52 g/mol, XLogP of 6.04, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-ethyl-5-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-3-yl]-3-pyridinyl]butanoic acid is sourced from PubChem (CID 70688545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).