N-[(2R)-3-[4-(3-chloro-4-cyano-2-methylphenoxy)piperidin-1-yl]-2-hydroxypropyl]-2-oxo-4-(trifluoromethyl)-3H-1,3-thiazole-5-carboxamide

C21H22ClF3N4O4S — CID 11455152

About N-[(2R)-3-[4-(3-chloro-4-cyano-2-methylphenoxy)piperidin-1-yl]-2-hydroxypropyl]-2-oxo-4-(trifluoromethyl)-3H-1,3-thiazole-5-carboxamide

N-[(2R)-3-[4-(3-chloro-4-cyano-2-methylphenoxy)piperidin-1-yl]-2-hydroxypropyl]-2-oxo-4-(trifluoromethyl)-3H-1,3-thiazole-5-carboxamide (PubChem CID 11455152) has the molecular formula C21H22ClF3N4O4S and a molecular weight of 518.95 g/mol. Its IUPAC name is N-[(2R)-3-[4-(3-chloro-4-cyano-2-methylphenoxy)piperidin-1-yl]-2-hydroxypropyl]-2-oxo-4-(trifluoromethyl)-3H-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[(2R)-3-[4-(3-chloro-4-cyano-2-methylphenoxy)piperidin-1-yl]-2-hydroxypropyl]-2-oxo-4-(trifluoromethyl)-3H-1,3-thiazole-5-carboxamide
• PubChem CID: 11455152
• Molecular Formula: C21H22ClF3N4O4S
• Molecular Weight: 518.95 g/mol
• Exact Mass: 518.10
• IUPAC Name: N-[(2R)-3-[4-(3-chloro-4-cyano-2-methylphenoxy)piperidin-1-yl]-2-hydroxypropyl]-2-oxo-4-(trifluoromethyl)-3H-1,3-thiazole-5-carboxamide
• SMILES: Cc1c(OC2CCN(C[C@H](O)CNC(=O)c3sc(=O)[nH]c3C(F)(F)F)CC2)ccc(C#N)c1Cl
• InChI: InChI=1S/C21H22ClF3N4O4S/c1-11-15(3-2-12(8-26)16(11)22)33-14-4-6-29(7-5-14)10-13(30)9-27-19(31)17-18(21(23,24)25)28-20(32)34-17/h2-3,13-14,30H,4-7,9-10H2,1H3,(H,27,31)(H,28,32)/t13-/m1/s1
• InChIKey: GXTPOLBOFOWUPI-CYBMUJFWSA-N
• XLogP: 2.92
• TPSA: 118.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.95
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[(2R)-3-[4-(3-chloro-4-cyano-2-methylphenoxy)piperidin-1-yl]-2-hydroxypropyl]-2-oxo-4-(trifluoromethyl)-3H-1,3-thiazole-5-carboxamide (CID 11455152) is N-[(2R)-3-[4-(3-chloro-4-cyano-2-methylphenoxy)piperidin-1-yl]-2-hydroxypropyl]-2-oxo-4-(trifluoromethyl)-3H-1,3-thiazole-5-carboxamide.

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

The canonical SMILES for N-[(2R)-3-[4-(3-chloro-4-cyano-2-methylphenoxy)piperidin-1-yl]-2-hydroxypropyl]-2-oxo-4-(trifluoromethyl)-3H-1,3-thiazole-5-carboxamide is Cc1c(OC2CCN(C[C@H](O)CNC(=O)c3sc(=O)[nH]c3C(F)(F)F)CC2)ccc(C#N)c1Cl.

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

The InChIKey is GXTPOLBOFOWUPI-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H22ClF3N4O4S/c1-11-15(3-2-12(8-26)16(11)22)33-14-4-6-29(7-5-14)10-13(30)9-27-19(31)17-18(21(23,24)25)28-20(32)34-17/h2-3,13-14,30H,4-7,9-10H2,1H3,(H,27,31)(H,28,32)/t13-/m1/s1.

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

N-[(2R)-3-[4-(3-chloro-4-cyano-2-methylphenoxy)piperidin-1-yl]-2-hydroxypropyl]-2-oxo-4-(trifluoromethyl)-3H-1,3-thiazole-5-carboxamide has a molecular weight of 518.95 g/mol, XLogP of 2.92, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-3-[4-(3-chloro-4-cyano-2-methylphenoxy)piperidin-1-yl]-2-hydroxypropyl]-2-oxo-4-(trifluoromethyl)-3H-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 11455152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).