3-(3-methyloxetan-3-yl)oxy-5-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide

C22H21F3N4O3S — CID 121397627

About 3-(3-methyloxetan-3-yl)oxy-5-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide

3-(3-methyloxetan-3-yl)oxy-5-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide (PubChem CID 121397627) has the molecular formula C22H21F3N4O3S and a molecular weight of 478.50 g/mol. Its IUPAC name is 3-(3-methyloxetan-3-yl)oxy-5-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide.

Molecular Properties

• Compound Name: 3-(3-methyloxetan-3-yl)oxy-5-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide
• PubChem CID: 121397627
• Molecular Formula: C22H21F3N4O3S
• Molecular Weight: 478.50 g/mol
• Exact Mass: 478.13
• IUPAC Name: 3-(3-methyloxetan-3-yl)oxy-5-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide
• SMILES: Cc1cnc(-c2cc(OC3(C)COC3)cc(C(=O)N[C@H](C)c3cnc(C(F)(F)F)nc3)c2)s1
• InChI: InChI=1S/C22H21F3N4O3S/c1-12-7-26-19(33-12)15-4-14(5-17(6-15)32-21(3)10-31-11-21)18(30)29-13(2)16-8-27-20(28-9-16)22(23,24)25/h4-9,13H,10-11H2,1-3H3,(H,29,30)/t13-/m1/s1
• InChIKey: OYDLDEWAXBGGBJ-CYBMUJFWSA-N
• XLogP: 4.59
• TPSA: 86.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.50
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-(3-methyloxetan-3-yl)oxy-5-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide?

The IUPAC name of 3-(3-methyloxetan-3-yl)oxy-5-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide (CID 121397627) is 3-(3-methyloxetan-3-yl)oxy-5-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide.

What is the SMILES notation for 3-(3-methyloxetan-3-yl)oxy-5-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide?

The canonical SMILES for 3-(3-methyloxetan-3-yl)oxy-5-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide is Cc1cnc(-c2cc(OC3(C)COC3)cc(C(=O)N[C@H](C)c3cnc(C(F)(F)F)nc3)c2)s1.

What is the InChIKey of 3-(3-methyloxetan-3-yl)oxy-5-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide?

The InChIKey is OYDLDEWAXBGGBJ-CYBMUJFWSA-N. The full InChI is InChI=1S/C22H21F3N4O3S/c1-12-7-26-19(33-12)15-4-14(5-17(6-15)32-21(3)10-31-11-21)18(30)29-13(2)16-8-27-20(28-9-16)22(23,24)25/h4-9,13H,10-11H2,1-3H3,(H,29,30)/t13-/m1/s1.

What are the key properties of 3-(3-methyloxetan-3-yl)oxy-5-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide?

3-(3-methyloxetan-3-yl)oxy-5-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide has a molecular weight of 478.50 g/mol, XLogP of 4.59, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-methyloxetan-3-yl)oxy-5-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide is sourced from PubChem (CID 121397627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).