tert-butyl 2-[[3-(5-methyl-1,3-thiazol-2-yl)-5-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethylcarbamoyl]phenoxy]methyl]morpholine-4-carboxylate

C28H32F3N5O5S — CID 175064761

About tert-butyl 2-[[3-(5-methyl-1,3-thiazol-2-yl)-5-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethylcarbamoyl]phenoxy]methyl]morpholine-4-carboxylate

tert-butyl 2-[[3-(5-methyl-1,3-thiazol-2-yl)-5-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethylcarbamoyl]phenoxy]methyl]morpholine-4-carboxylate (PubChem CID 175064761) has the molecular formula C28H32F3N5O5S and a molecular weight of 607.66 g/mol. Its IUPAC name is tert-butyl 2-[[3-(5-methyl-1,3-thiazol-2-yl)-5-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethylcarbamoyl]phenoxy]methyl]morpholine-4-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[[3-(5-methyl-1,3-thiazol-2-yl)-5-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethylcarbamoyl]phenoxy]methyl]morpholine-4-carboxylate
• PubChem CID: 175064761
• Molecular Formula: C28H32F3N5O5S
• Molecular Weight: 607.66 g/mol
• Exact Mass: 607.21
• IUPAC Name: tert-butyl 2-[[3-(5-methyl-1,3-thiazol-2-yl)-5-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethylcarbamoyl]phenoxy]methyl]morpholine-4-carboxylate
• SMILES: Cc1cnc(-c2cc(OCC3CN(C(=O)OC(C)(C)C)CCO3)cc(C(=O)NC(C)c3cnc(C(F)(F)F)nc3)c2)s1
• InChI: InChI=1S/C28H32F3N5O5S/c1-16-11-32-24(42-16)19-8-18(23(37)35-17(2)20-12-33-25(34-13-20)28(29,30)31)9-21(10-19)40-15-22-14-36(6-7-39-22)26(38)41-27(3,4)5/h8-13,17,22H,6-7,14-15H2,1-5H3,(H,35,37)
• InChIKey: OEKUZTDVCYAZBS-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 115.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.66
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[3-(5-methyl-1,3-thiazol-2-yl)-5-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethylcarbamoyl]phenoxy]methyl]morpholine-4-carboxylate?

The IUPAC name of tert-butyl 2-[[3-(5-methyl-1,3-thiazol-2-yl)-5-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethylcarbamoyl]phenoxy]methyl]morpholine-4-carboxylate (CID 175064761) is tert-butyl 2-[[3-(5-methyl-1,3-thiazol-2-yl)-5-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethylcarbamoyl]phenoxy]methyl]morpholine-4-carboxylate.

What is the SMILES notation for tert-butyl 2-[[3-(5-methyl-1,3-thiazol-2-yl)-5-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethylcarbamoyl]phenoxy]methyl]morpholine-4-carboxylate?

The canonical SMILES for tert-butyl 2-[[3-(5-methyl-1,3-thiazol-2-yl)-5-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethylcarbamoyl]phenoxy]methyl]morpholine-4-carboxylate is Cc1cnc(-c2cc(OCC3CN(C(=O)OC(C)(C)C)CCO3)cc(C(=O)NC(C)c3cnc(C(F)(F)F)nc3)c2)s1.

What is the InChIKey of tert-butyl 2-[[3-(5-methyl-1,3-thiazol-2-yl)-5-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethylcarbamoyl]phenoxy]methyl]morpholine-4-carboxylate?

The InChIKey is OEKUZTDVCYAZBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F3N5O5S/c1-16-11-32-24(42-16)19-8-18(23(37)35-17(2)20-12-33-25(34-13-20)28(29,30)31)9-21(10-19)40-15-22-14-36(6-7-39-22)26(38)41-27(3,4)5/h8-13,17,22H,6-7,14-15H2,1-5H3,(H,35,37).

What are the key properties of tert-butyl 2-[[3-(5-methyl-1,3-thiazol-2-yl)-5-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethylcarbamoyl]phenoxy]methyl]morpholine-4-carboxylate?

tert-butyl 2-[[3-(5-methyl-1,3-thiazol-2-yl)-5-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethylcarbamoyl]phenoxy]methyl]morpholine-4-carboxylate has a molecular weight of 607.66 g/mol, XLogP of 5.43, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[3-(5-methyl-1,3-thiazol-2-yl)-5-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethylcarbamoyl]phenoxy]methyl]morpholine-4-carboxylate is sourced from PubChem (CID 175064761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).