tert-butyl 3-hydroxy-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]azetidine-1-carboxylate

C23H24F3N5O3S — CID 67258591

IUPACtert-butyl 3-hydroxy-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]azetidine-1-carboxylate
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc(C3(O)CN(C(=O)OC(C)(C)C)C3)s2)c1
InChIInChI=1S/C23H24F3N5O3S/c1-13-7-14(9-15(8-13)29-19-27-6-5-17(30-19)23(24,25)26)16-10-28-18(35-16)22(33)11-31(12-22)20(32)34-21(2,3)4/h5-10,33H,11-12H2,1-4H3,(H,27,29,30)
InChIKeyUXSXGFXSZRMWKN-UHFFFAOYSA-N
MW507.54 g/mol
LogP5.11
Rot. Bonds4

About tert-butyl 3-hydroxy-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]azetidine-1-carboxylate

tert-butyl 3-hydroxy-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]azetidine-1-carboxylate (PubChem CID 67258591) has the molecular formula C23H24F3N5O3S and a molecular weight of 507.54 g/mol. Its IUPAC name is tert-butyl 3-hydroxy-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-hydroxy-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]azetidine-1-carboxylate
PubChem CID67258591
Molecular FormulaC23H24F3N5O3S
Molecular Weight507.54 g/mol
Exact Mass507.16
IUPAC Nametert-butyl 3-hydroxy-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]azetidine-1-carboxylate
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc(C3(O)CN(C(=O)OC(C)(C)C)C3)s2)c1
InChIInChI=1S/C23H24F3N5O3S/c1-13-7-14(9-15(8-13)29-19-27-6-5-17(30-19)23(24,25)26)16-10-28-18(35-16)22(33)11-31(12-22)20(32)34-21(2,3)4/h5-10,33H,11-12H2,1-4H3,(H,27,29,30)
InChIKeyUXSXGFXSZRMWKN-UHFFFAOYSA-N
XLogP5.11
TPSA100.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.54
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

4-[1-Hydroxy-1-[5-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]ethyl]cyclohexane-1-carboxylic acid
CID 70983143
4-[1-Hydroxy-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethyl]cyclohexane-1-carboxylic acid
CID 71023400
trans-4-{(1S)-1-hydroxy-1-[5-(3-methyl-5-{[4-(trifluoromethyl)pyrimidin-2-yl]amino}phenyl)-1,3-thiazol-2-yl]ethyl}cyclohexanecarboxylic acid
CID 71023405
US9290490, Example 18
CID 71023408
US9290490, Example 17
CID 71023426
US9290490, Example 16
CID 71023451
4-[1-Methoxy-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethyl]cyclohexane-1-carboxylic acid
CID 71468941
US8759366, 1-{Cis-4-hydroxy-4-[5-(3-methyl-5-{[4-(trifluoromethyl)pyrimidin-2-yl]amino}-phenyl)-1,3-thiazol-2-yl]cyclohexyl}pyrrolidin-2-one
CID 58456178
5-(Aminomethyl)-5-[5-(3-methyl-5-{[4-(trifluoromethyl)pyrimidin-2-yl]amino}phenyl)-1,3-thiazol-2-yl]azepan-2-one
CID 58456288
US8759366, 4-{[5-(3-methyl-5-{[4-(trifluoromethyl)pyrimidin-2-yl]amino}phenyl)-1,3-thiazol-2-yl]carbonyl}piperazin-2-one
CID 67429568
US8759366, 1-{5-[3-(morpholin-4-yl)-5-{[4-(trifluoromethyl)pyrimidin-2-yl]amino}phenyl]-1,3-thiazol-2-yl}cyclobutanol
CID 67429820
US8759366, N-[2-hydroxy-1-(hydroxymethyl)ethyl]-5-(3-methyl-5-{[4-(trifluoromethyl)-pyrimidin-2-yl]amino}phenyl)-1,3-thiazole-2-carboxamide
CID 67430278

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-hydroxy-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-hydroxy-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]azetidine-1-carboxylate (CID 67258591) is tert-butyl 3-hydroxy-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-hydroxy-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-hydroxy-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]azetidine-1-carboxylate is Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc(C3(O)CN(C(=O)OC(C)(C)C)C3)s2)c1.
What is the InChIKey of tert-butyl 3-hydroxy-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]azetidine-1-carboxylate?
The InChIKey is UXSXGFXSZRMWKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N5O3S/c1-13-7-14(9-15(8-13)29-19-27-6-5-17(30-19)23(24,25)26)16-10-28-18(35-16)22(33)11-31(12-22)20(32)34-21(2,3)4/h5-10,33H,11-12H2,1-4H3,(H,27,29,30).
What are the key properties of tert-butyl 3-hydroxy-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]azetidine-1-carboxylate?
tert-butyl 3-hydroxy-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]azetidine-1-carboxylate has a molecular weight of 507.54 g/mol, XLogP of 5.11, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-hydroxy-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]azetidine-1-carboxylate is sourced from PubChem (CID 67258591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).