3-[(2S)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-N-methyl-2-oxo-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide

C20H22Cl2F3N3O4S — CID 154290222

About 3-[(2S)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-N-methyl-2-oxo-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide

3-[(2S)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-N-methyl-2-oxo-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide (PubChem CID 154290222) has the molecular formula C20H22Cl2F3N3O4S and a molecular weight of 528.38 g/mol. Its IUPAC name is 3-[(2S)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-N-methyl-2-oxo-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: 3-[(2S)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-N-methyl-2-oxo-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
• PubChem CID: 154290222
• Molecular Formula: C20H22Cl2F3N3O4S
• Molecular Weight: 528.38 g/mol
• Exact Mass: 527.07
• IUPAC Name: 3-[(2S)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-N-methyl-2-oxo-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
• SMILES: CNC(=O)c1sc(=O)n(C[C@@H](O)CN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)c1C(F)(F)F
• InChI: InChI=1S/C20H22Cl2F3N3O4S/c1-26-18(30)16-17(20(23,24)25)28(19(31)33-16)10-11(29)9-27-6-4-12(5-7-27)32-13-2-3-14(21)15(22)8-13/h2-3,8,11-12,29H,4-7,9-10H2,1H3,(H,26,30)/t11-/m0/s1
• InChIKey: JHBLMPPDNGWWQK-NSHDSACASA-N
• XLogP: 3.50
• TPSA: 83.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.38
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-N-methyl-2-oxo-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide?

The IUPAC name of 3-[(2S)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-N-methyl-2-oxo-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide (CID 154290222) is 3-[(2S)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-N-methyl-2-oxo-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide.

What is the SMILES notation for 3-[(2S)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-N-methyl-2-oxo-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide?

The canonical SMILES for 3-[(2S)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-N-methyl-2-oxo-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide is CNC(=O)c1sc(=O)n(C[C@@H](O)CN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)c1C(F)(F)F.

What is the InChIKey of 3-[(2S)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-N-methyl-2-oxo-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide?

The InChIKey is JHBLMPPDNGWWQK-NSHDSACASA-N. The full InChI is InChI=1S/C20H22Cl2F3N3O4S/c1-26-18(30)16-17(20(23,24)25)28(19(31)33-16)10-11(29)9-27-6-4-12(5-7-27)32-13-2-3-14(21)15(22)8-13/h2-3,8,11-12,29H,4-7,9-10H2,1H3,(H,26,30)/t11-/m0/s1.

What are the key properties of 3-[(2S)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-N-methyl-2-oxo-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide?

3-[(2S)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-N-methyl-2-oxo-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide has a molecular weight of 528.38 g/mol, XLogP of 3.50, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-N-methyl-2-oxo-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 154290222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).