3-[5-[5-[2,3-dichloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-[(3-fluoropiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid

C25H23Cl2F7N4O4S — CID 121302157

IUPAC3-[5-[5-[2,3-dichloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-[(3-fluoropiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid
SMILESCC(C)(Cc1nnc(-c2nc(CN3CCCC(F)C3)c(-c3ccc(C(O)(C(F)(F)F)C(F)(F)F)c(Cl)c3Cl)s2)o1)C(=O)O
InChIInChI=1S/C25H23Cl2F7N4O4S/c1-22(2,21(39)40)8-15-36-37-19(42-15)20-35-14(10-38-7-3-4-11(28)9-38)18(43-20)12-5-6-13(17(27)16(12)26)23(41,24(29,30)31)25(32,33)34/h5-6,11,41H,3-4,7-10H2,1-2H3,(H,39,40)
InChIKeyNRNGTMSPMROUPG-UHFFFAOYSA-N
MW679.44 g/mol
LogP7.07
Rot. Bonds8

About 3-[5-[5-[2,3-dichloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-[(3-fluoropiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid

3-[5-[5-[2,3-dichloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-[(3-fluoropiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid (PubChem CID 121302157) has the molecular formula C25H23Cl2F7N4O4S and a molecular weight of 679.44 g/mol. Its IUPAC name is 3-[5-[5-[2,3-dichloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-[(3-fluoropiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[5-[5-[2,3-dichloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-[(3-fluoropiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid
PubChem CID121302157
Molecular FormulaC25H23Cl2F7N4O4S
Molecular Weight679.44 g/mol
Exact Mass678.07
IUPAC Name3-[5-[5-[2,3-dichloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-[(3-fluoropiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid
SMILESCC(C)(Cc1nnc(-c2nc(CN3CCCC(F)C3)c(-c3ccc(C(O)(C(F)(F)F)C(F)(F)F)c(Cl)c3Cl)s2)o1)C(=O)O
InChIInChI=1S/C25H23Cl2F7N4O4S/c1-22(2,21(39)40)8-15-36-37-19(42-15)20-35-14(10-38-7-3-4-11(28)9-38)18(43-20)12-5-6-13(17(27)16(12)26)23(41,24(29,30)31)25(32,33)34/h5-6,11,41H,3-4,7-10H2,1-2H3,(H,39,40)
InChIKeyNRNGTMSPMROUPG-UHFFFAOYSA-N
XLogP7.07
TPSA112.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.44
LogP ≤ 57.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[5-[5-[2,3-dichloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-[(3-fluoropiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[5-[2,3-dichloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-[(3-fluoropiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[5-[5-[2,3-dichloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-[(3-fluoropiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid (CID 121302157) is 3-[5-[5-[2,3-dichloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-[(3-fluoropiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[5-[5-[2,3-dichloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-[(3-fluoropiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[5-[5-[2,3-dichloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-[(3-fluoropiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid is CC(C)(Cc1nnc(-c2nc(CN3CCCC(F)C3)c(-c3ccc(C(O)(C(F)(F)F)C(F)(F)F)c(Cl)c3Cl)s2)o1)C(=O)O.
What is the InChIKey of 3-[5-[5-[2,3-dichloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-[(3-fluoropiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid?
The InChIKey is NRNGTMSPMROUPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23Cl2F7N4O4S/c1-22(2,21(39)40)8-15-36-37-19(42-15)20-35-14(10-38-7-3-4-11(28)9-38)18(43-20)12-5-6-13(17(27)16(12)26)23(41,24(29,30)31)25(32,33)34/h5-6,11,41H,3-4,7-10H2,1-2H3,(H,39,40).
What are the key properties of 3-[5-[5-[2,3-dichloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-[(3-fluoropiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid?
3-[5-[5-[2,3-dichloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-[(3-fluoropiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid has a molecular weight of 679.44 g/mol, XLogP of 7.07, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[5-[2,3-dichloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-[(3-fluoropiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 121302157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).