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

C23H23F3N4O2S — CID 58456281

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

tert-butyl 1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxylate (PubChem CID 58456281) has the molecular formula C23H23F3N4O2S and a molecular weight of 476.52 g/mol. Its IUPAC name is tert-butyl 1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxylate
• PubChem CID: 58456281
• Molecular Formula: C23H23F3N4O2S
• Molecular Weight: 476.52 g/mol
• Exact Mass: 476.15
• IUPAC Name: tert-butyl 1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxylate
• SMILES: Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc(C3(C(=O)OC(C)(C)C)CC3)s2)c1
• InChI: InChI=1S/C23H23F3N4O2S/c1-13-9-14(11-15(10-13)29-20-27-8-5-17(30-20)23(24,25)26)16-12-28-18(33-16)22(6-7-22)19(31)32-21(2,3)4/h5,8-12H,6-7H2,1-4H3,(H,27,29,30)
• InChIKey: YFAGAZRTLZUIJQ-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 77.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.52
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of tert-butyl 1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxylate (CID 58456281) is tert-butyl 1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxylate.

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

The canonical SMILES for tert-butyl 1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxylate is Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc(C3(C(=O)OC(C)(C)C)CC3)s2)c1.

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

The InChIKey is YFAGAZRTLZUIJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N4O2S/c1-13-9-14(11-15(10-13)29-20-27-8-5-17(30-20)23(24,25)26)16-12-28-18(33-16)22(6-7-22)19(31)32-21(2,3)4/h5,8-12H,6-7H2,1-4H3,(H,27,29,30).

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

tert-butyl 1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxylate has a molecular weight of 476.52 g/mol, XLogP of 6.04, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxylate is sourced from PubChem (CID 58456281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).