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

C24H25F3N2O4S — CID 11454724

IUPAC2-methyl-2-[4-[1-[5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]pentoxy]phenoxy]propanoic acid
SMILESCCCCC(Oc1ccc(OC(C)(C)C(=O)O)cc1)c1nnc(-c2ccc(C(F)(F)F)cc2)s1
InChIInChI=1S/C24H25F3N2O4S/c1-4-5-6-19(32-17-11-13-18(14-12-17)33-23(2,3)22(30)31)21-29-28-20(34-21)15-7-9-16(10-8-15)24(25,26)27/h7-14,19H,4-6H2,1-3H3,(H,30,31)
InChIKeyNDAGSRCGKRLPGN-UHFFFAOYSA-N
MW494.54 g/mol
LogP6.78
Rot. Bonds10

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

2-methyl-2-[4-[1-[5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]pentoxy]phenoxy]propanoic acid (PubChem CID 11454724) 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-thiadiazol-2-yl]pentoxy]phenoxy]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[4-[1-[5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]pentoxy]phenoxy]propanoic acid
PubChem CID11454724
Molecular FormulaC24H25F3N2O4S
Molecular Weight494.54 g/mol
Exact Mass494.15
IUPAC Name2-methyl-2-[4-[1-[5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]pentoxy]phenoxy]propanoic acid
SMILESCCCCC(Oc1ccc(OC(C)(C)C(=O)O)cc1)c1nnc(-c2ccc(C(F)(F)F)cc2)s1
InChIInChI=1S/C24H25F3N2O4S/c1-4-5-6-19(32-17-11-13-18(14-12-17)33-23(2,3)22(30)31)21-29-28-20(34-21)15-7-9-16(10-8-15)24(25,26)27/h7-14,19H,4-6H2,1-3H3,(H,30,31)
InChIKeyNDAGSRCGKRLPGN-UHFFFAOYSA-N
XLogP6.78
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.54
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[4-[1-[5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]pentoxy]phenoxy]propanoic acid?
The IUPAC name of 2-methyl-2-[4-[1-[5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]pentoxy]phenoxy]propanoic acid (CID 11454724) is 2-methyl-2-[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-[4-[1-[5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]pentoxy]phenoxy]propanoic acid?
The canonical SMILES for 2-methyl-2-[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)cc1)c1nnc(-c2ccc(C(F)(F)F)cc2)s1.
What is the InChIKey of 2-methyl-2-[4-[1-[5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]pentoxy]phenoxy]propanoic acid?
The InChIKey is NDAGSRCGKRLPGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N2O4S/c1-4-5-6-19(32-17-11-13-18(14-12-17)33-23(2,3)22(30)31)21-29-28-20(34-21)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-thiadiazol-2-yl]pentoxy]phenoxy]propanoic acid?
2-methyl-2-[4-[1-[5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]pentoxy]phenoxy]propanoic acid has a molecular weight of 494.54 g/mol, XLogP of 6.78, 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-thiadiazol-2-yl]pentoxy]phenoxy]propanoic acid is sourced from PubChem (CID 11454724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).