2-tert-butyl-4-[3-cyano-5-(5-methyl-1,3-thiazol-2-yl)phenoxy]-2-(trifluoromethyl)piperidine-1-carboxylic acid

C22H24F3N3O3S — CID 121397527

IUPAC2-tert-butyl-4-[3-cyano-5-(5-methyl-1,3-thiazol-2-yl)phenoxy]-2-(trifluoromethyl)piperidine-1-carboxylic acid
SMILESCc1cnc(-c2cc(C#N)cc(OC3CCN(C(=O)O)C(C(C)(C)C)(C(F)(F)F)C3)c2)s1
InChIInChI=1S/C22H24F3N3O3S/c1-13-12-27-18(32-13)15-7-14(11-26)8-17(9-15)31-16-5-6-28(19(29)30)21(10-16,20(2,3)4)22(23,24)25/h7-9,12,16H,5-6,10H2,1-4H3,(H,29,30)
InChIKeyLJZHFKGUIZUMNO-UHFFFAOYSA-N
MW467.51 g/mol
LogP5.86
Rot. Bonds3

About 2-tert-butyl-4-[3-cyano-5-(5-methyl-1,3-thiazol-2-yl)phenoxy]-2-(trifluoromethyl)piperidine-1-carboxylic acid

2-tert-butyl-4-[3-cyano-5-(5-methyl-1,3-thiazol-2-yl)phenoxy]-2-(trifluoromethyl)piperidine-1-carboxylic acid (PubChem CID 121397527) has the molecular formula C22H24F3N3O3S and a molecular weight of 467.51 g/mol. Its IUPAC name is 2-tert-butyl-4-[3-cyano-5-(5-methyl-1,3-thiazol-2-yl)phenoxy]-2-(trifluoromethyl)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-4-[3-cyano-5-(5-methyl-1,3-thiazol-2-yl)phenoxy]-2-(trifluoromethyl)piperidine-1-carboxylic acid
PubChem CID121397527
Molecular FormulaC22H24F3N3O3S
Molecular Weight467.51 g/mol
Exact Mass467.15
IUPAC Name2-tert-butyl-4-[3-cyano-5-(5-methyl-1,3-thiazol-2-yl)phenoxy]-2-(trifluoromethyl)piperidine-1-carboxylic acid
SMILESCc1cnc(-c2cc(C#N)cc(OC3CCN(C(=O)O)C(C(C)(C)C)(C(F)(F)F)C3)c2)s1
InChIInChI=1S/C22H24F3N3O3S/c1-13-12-27-18(32-13)15-7-14(11-26)8-17(9-15)31-16-5-6-28(19(29)30)21(10-16,20(2,3)4)22(23,24)25/h7-9,12,16H,5-6,10H2,1-4H3,(H,29,30)
InChIKeyLJZHFKGUIZUMNO-UHFFFAOYSA-N
XLogP5.86
TPSA86.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.51
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-[3-cyano-5-(5-methyl-1,3-thiazol-2-yl)phenoxy]-2-(trifluoromethyl)piperidine-1-carboxylic acid?
The IUPAC name of 2-tert-butyl-4-[3-cyano-5-(5-methyl-1,3-thiazol-2-yl)phenoxy]-2-(trifluoromethyl)piperidine-1-carboxylic acid (CID 121397527) is 2-tert-butyl-4-[3-cyano-5-(5-methyl-1,3-thiazol-2-yl)phenoxy]-2-(trifluoromethyl)piperidine-1-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-4-[3-cyano-5-(5-methyl-1,3-thiazol-2-yl)phenoxy]-2-(trifluoromethyl)piperidine-1-carboxylic acid?
The canonical SMILES for 2-tert-butyl-4-[3-cyano-5-(5-methyl-1,3-thiazol-2-yl)phenoxy]-2-(trifluoromethyl)piperidine-1-carboxylic acid is Cc1cnc(-c2cc(C#N)cc(OC3CCN(C(=O)O)C(C(C)(C)C)(C(F)(F)F)C3)c2)s1.
What is the InChIKey of 2-tert-butyl-4-[3-cyano-5-(5-methyl-1,3-thiazol-2-yl)phenoxy]-2-(trifluoromethyl)piperidine-1-carboxylic acid?
The InChIKey is LJZHFKGUIZUMNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N3O3S/c1-13-12-27-18(32-13)15-7-14(11-26)8-17(9-15)31-16-5-6-28(19(29)30)21(10-16,20(2,3)4)22(23,24)25/h7-9,12,16H,5-6,10H2,1-4H3,(H,29,30).
What are the key properties of 2-tert-butyl-4-[3-cyano-5-(5-methyl-1,3-thiazol-2-yl)phenoxy]-2-(trifluoromethyl)piperidine-1-carboxylic acid?
2-tert-butyl-4-[3-cyano-5-(5-methyl-1,3-thiazol-2-yl)phenoxy]-2-(trifluoromethyl)piperidine-1-carboxylic acid has a molecular weight of 467.51 g/mol, XLogP of 5.86, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-[3-cyano-5-(5-methyl-1,3-thiazol-2-yl)phenoxy]-2-(trifluoromethyl)piperidine-1-carboxylic acid is sourced from PubChem (CID 121397527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).