3-[4-[5-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-1,3,4-thiadiazol-2-yl]-3-methylphenyl]propanoic acid

C21H16F3N3O3S — CID 11503250

IUPAC3-[4-[5-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-1,3,4-thiadiazol-2-yl]-3-methylphenyl]propanoic acid
SMILESCc1cc(CCC(=O)O)ccc1-c1nnc(-c2ccc(OCC(F)(F)F)c(C#N)c2)s1
InChIInChI=1S/C21H16F3N3O3S/c1-12-8-13(3-7-18(28)29)2-5-16(12)20-27-26-19(31-20)14-4-6-17(15(9-14)10-25)30-11-21(22,23)24/h2,4-6,8-9H,3,7,11H2,1H3,(H,28,29)
InChIKeyFKHLQVOCWQEMTI-UHFFFAOYSA-N
MW447.44 g/mol
LogP5.01
Rot. Bonds7

About 3-[4-[5-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-1,3,4-thiadiazol-2-yl]-3-methylphenyl]propanoic acid

3-[4-[5-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-1,3,4-thiadiazol-2-yl]-3-methylphenyl]propanoic acid (PubChem CID 11503250) has the molecular formula C21H16F3N3O3S and a molecular weight of 447.44 g/mol. Its IUPAC name is 3-[4-[5-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-1,3,4-thiadiazol-2-yl]-3-methylphenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[5-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-1,3,4-thiadiazol-2-yl]-3-methylphenyl]propanoic acid
PubChem CID11503250
Molecular FormulaC21H16F3N3O3S
Molecular Weight447.44 g/mol
Exact Mass447.09
IUPAC Name3-[4-[5-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-1,3,4-thiadiazol-2-yl]-3-methylphenyl]propanoic acid
SMILESCc1cc(CCC(=O)O)ccc1-c1nnc(-c2ccc(OCC(F)(F)F)c(C#N)c2)s1
InChIInChI=1S/C21H16F3N3O3S/c1-12-8-13(3-7-18(28)29)2-5-16(12)20-27-26-19(31-20)14-4-6-17(15(9-14)10-25)30-11-21(22,23)24/h2,4-6,8-9H,3,7,11H2,1H3,(H,28,29)
InChIKeyFKHLQVOCWQEMTI-UHFFFAOYSA-N
XLogP5.01
TPSA96.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.44
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-1,3,4-thiadiazol-2-yl]-3-methylphenyl]propanoic acid?
The IUPAC name of 3-[4-[5-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-1,3,4-thiadiazol-2-yl]-3-methylphenyl]propanoic acid (CID 11503250) is 3-[4-[5-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-1,3,4-thiadiazol-2-yl]-3-methylphenyl]propanoic acid.
What is the SMILES notation for 3-[4-[5-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-1,3,4-thiadiazol-2-yl]-3-methylphenyl]propanoic acid?
The canonical SMILES for 3-[4-[5-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-1,3,4-thiadiazol-2-yl]-3-methylphenyl]propanoic acid is Cc1cc(CCC(=O)O)ccc1-c1nnc(-c2ccc(OCC(F)(F)F)c(C#N)c2)s1.
What is the InChIKey of 3-[4-[5-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-1,3,4-thiadiazol-2-yl]-3-methylphenyl]propanoic acid?
The InChIKey is FKHLQVOCWQEMTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N3O3S/c1-12-8-13(3-7-18(28)29)2-5-16(12)20-27-26-19(31-20)14-4-6-17(15(9-14)10-25)30-11-21(22,23)24/h2,4-6,8-9H,3,7,11H2,1H3,(H,28,29).
What are the key properties of 3-[4-[5-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-1,3,4-thiadiazol-2-yl]-3-methylphenyl]propanoic acid?
3-[4-[5-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-1,3,4-thiadiazol-2-yl]-3-methylphenyl]propanoic acid has a molecular weight of 447.44 g/mol, XLogP of 5.01, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[5-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-1,3,4-thiadiazol-2-yl]-3-methylphenyl]propanoic acid is sourced from PubChem (CID 11503250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).