N-[(2R)-3-[4-(3,4-dimethylphenoxy)piperidin-1-yl]-2-hydroxypropyl]-2-oxo-4-(2,2,2-trifluoroethyl)-3H-1,3-thiazole-5-carboxamide

C22H28F3N3O4S — CID 143084956

About N-[(2R)-3-[4-(3,4-dimethylphenoxy)piperidin-1-yl]-2-hydroxypropyl]-2-oxo-4-(2,2,2-trifluoroethyl)-3H-1,3-thiazole-5-carboxamide

N-[(2R)-3-[4-(3,4-dimethylphenoxy)piperidin-1-yl]-2-hydroxypropyl]-2-oxo-4-(2,2,2-trifluoroethyl)-3H-1,3-thiazole-5-carboxamide (PubChem CID 143084956) has the molecular formula C22H28F3N3O4S and a molecular weight of 487.54 g/mol. Its IUPAC name is N-[(2R)-3-[4-(3,4-dimethylphenoxy)piperidin-1-yl]-2-hydroxypropyl]-2-oxo-4-(2,2,2-trifluoroethyl)-3H-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[(2R)-3-[4-(3,4-dimethylphenoxy)piperidin-1-yl]-2-hydroxypropyl]-2-oxo-4-(2,2,2-trifluoroethyl)-3H-1,3-thiazole-5-carboxamide
• PubChem CID: 143084956
• Molecular Formula: C22H28F3N3O4S
• Molecular Weight: 487.54 g/mol
• Exact Mass: 487.18
• IUPAC Name: N-[(2R)-3-[4-(3,4-dimethylphenoxy)piperidin-1-yl]-2-hydroxypropyl]-2-oxo-4-(2,2,2-trifluoroethyl)-3H-1,3-thiazole-5-carboxamide
• SMILES: Cc1ccc(OC2CCN(C[C@H](O)CNC(=O)c3sc(=O)[nH]c3CC(F)(F)F)CC2)cc1C
• InChI: InChI=1S/C22H28F3N3O4S/c1-13-3-4-17(9-14(13)2)32-16-5-7-28(8-6-16)12-15(29)11-26-20(30)19-18(10-22(23,24)25)27-21(31)33-19/h3-4,9,15-16,29H,5-8,10-12H2,1-2H3,(H,26,30)(H,27,31)/t15-/m1/s1
• InChIKey: JXFYGRBANXTRKB-OAHLLOKOSA-N
• XLogP: 2.79
• TPSA: 94.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.54
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3-[4-(3,4-dimethylphenoxy)piperidin-1-yl]-2-hydroxypropyl]-2-oxo-4-(2,2,2-trifluoroethyl)-3H-1,3-thiazole-5-carboxamide?

The IUPAC name of N-[(2R)-3-[4-(3,4-dimethylphenoxy)piperidin-1-yl]-2-hydroxypropyl]-2-oxo-4-(2,2,2-trifluoroethyl)-3H-1,3-thiazole-5-carboxamide (CID 143084956) is N-[(2R)-3-[4-(3,4-dimethylphenoxy)piperidin-1-yl]-2-hydroxypropyl]-2-oxo-4-(2,2,2-trifluoroethyl)-3H-1,3-thiazole-5-carboxamide.

What is the SMILES notation for N-[(2R)-3-[4-(3,4-dimethylphenoxy)piperidin-1-yl]-2-hydroxypropyl]-2-oxo-4-(2,2,2-trifluoroethyl)-3H-1,3-thiazole-5-carboxamide?

The canonical SMILES for N-[(2R)-3-[4-(3,4-dimethylphenoxy)piperidin-1-yl]-2-hydroxypropyl]-2-oxo-4-(2,2,2-trifluoroethyl)-3H-1,3-thiazole-5-carboxamide is Cc1ccc(OC2CCN(C[C@H](O)CNC(=O)c3sc(=O)[nH]c3CC(F)(F)F)CC2)cc1C.

What is the InChIKey of N-[(2R)-3-[4-(3,4-dimethylphenoxy)piperidin-1-yl]-2-hydroxypropyl]-2-oxo-4-(2,2,2-trifluoroethyl)-3H-1,3-thiazole-5-carboxamide?

The InChIKey is JXFYGRBANXTRKB-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H28F3N3O4S/c1-13-3-4-17(9-14(13)2)32-16-5-7-28(8-6-16)12-15(29)11-26-20(30)19-18(10-22(23,24)25)27-21(31)33-19/h3-4,9,15-16,29H,5-8,10-12H2,1-2H3,(H,26,30)(H,27,31)/t15-/m1/s1.

What are the key properties of N-[(2R)-3-[4-(3,4-dimethylphenoxy)piperidin-1-yl]-2-hydroxypropyl]-2-oxo-4-(2,2,2-trifluoroethyl)-3H-1,3-thiazole-5-carboxamide?

N-[(2R)-3-[4-(3,4-dimethylphenoxy)piperidin-1-yl]-2-hydroxypropyl]-2-oxo-4-(2,2,2-trifluoroethyl)-3H-1,3-thiazole-5-carboxamide has a molecular weight of 487.54 g/mol, XLogP of 2.79, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-3-[4-(3,4-dimethylphenoxy)piperidin-1-yl]-2-hydroxypropyl]-2-oxo-4-(2,2,2-trifluoroethyl)-3H-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 143084956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).