tert-butyl 8-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-2,8-diazaspiro[4.5]decane-2-carboxylate

C28H33F3N6O2S — CID 71075803

About tert-butyl 8-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-2,8-diazaspiro[4.5]decane-2-carboxylate

tert-butyl 8-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-2,8-diazaspiro[4.5]decane-2-carboxylate (PubChem CID 71075803) has the molecular formula C28H33F3N6O2S and a molecular weight of 574.67 g/mol. Its IUPAC name is tert-butyl 8-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-2,8-diazaspiro[4.5]decane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 8-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-2,8-diazaspiro[4.5]decane-2-carboxylate
• PubChem CID: 71075803
• Molecular Formula: C28H33F3N6O2S
• Molecular Weight: 574.67 g/mol
• Exact Mass: 574.23
• IUPAC Name: tert-butyl 8-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-2,8-diazaspiro[4.5]decane-2-carboxylate
• SMILES: Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc(N3CCC4(CCN(C(=O)OC(C)(C)C)C4)CC3)s2)c1
• InChI: InChI=1S/C28H33F3N6O2S/c1-18-13-19(15-20(14-18)34-23-32-9-5-22(35-23)28(29,30)31)21-16-33-24(40-21)36-10-6-27(7-11-36)8-12-37(17-27)25(38)39-26(2,3)4/h5,9,13-16H,6-8,10-12,17H2,1-4H3,(H,32,34,35)
• InChIKey: VQLFODROJCMBIB-UHFFFAOYSA-N
• XLogP: 6.90
• TPSA: 83.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.67
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-2,8-diazaspiro[4.5]decane-2-carboxylate?

The IUPAC name of tert-butyl 8-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-2,8-diazaspiro[4.5]decane-2-carboxylate (CID 71075803) is tert-butyl 8-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-2,8-diazaspiro[4.5]decane-2-carboxylate.

What is the SMILES notation for tert-butyl 8-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-2,8-diazaspiro[4.5]decane-2-carboxylate?

The canonical SMILES for tert-butyl 8-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-2,8-diazaspiro[4.5]decane-2-carboxylate is Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc(N3CCC4(CCN(C(=O)OC(C)(C)C)C4)CC3)s2)c1.

What is the InChIKey of tert-butyl 8-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-2,8-diazaspiro[4.5]decane-2-carboxylate?

The InChIKey is VQLFODROJCMBIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F3N6O2S/c1-18-13-19(15-20(14-18)34-23-32-9-5-22(35-23)28(29,30)31)21-16-33-24(40-21)36-10-6-27(7-11-36)8-12-37(17-27)25(38)39-26(2,3)4/h5,9,13-16H,6-8,10-12,17H2,1-4H3,(H,32,34,35).

What are the key properties of tert-butyl 8-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-2,8-diazaspiro[4.5]decane-2-carboxylate?

tert-butyl 8-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-2,8-diazaspiro[4.5]decane-2-carboxylate has a molecular weight of 574.67 g/mol, XLogP of 6.90, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 8-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-2,8-diazaspiro[4.5]decane-2-carboxylate is sourced from PubChem (CID 71075803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).