tert-butyl 4-[3-fluoro-5-[2-[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]phenyl]piperazine-1-carboxylate

C28H28F4N8O2 — CID 59588126

About tert-butyl 4-[3-fluoro-5-[2-[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]phenyl]piperazine-1-carboxylate

tert-butyl 4-[3-fluoro-5-[2-[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]phenyl]piperazine-1-carboxylate (PubChem CID 59588126) has the molecular formula C28H28F4N8O2 and a molecular weight of 584.58 g/mol. Its IUPAC name is tert-butyl 4-[3-fluoro-5-[2-[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]phenyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[3-fluoro-5-[2-[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]phenyl]piperazine-1-carboxylate
• PubChem CID: 59588126
• Molecular Formula: C28H28F4N8O2
• Molecular Weight: 584.58 g/mol
• Exact Mass: 584.23
• IUPAC Name: tert-butyl 4-[3-fluoro-5-[2-[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]phenyl]piperazine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCN(c2cc(F)cc(-c3ccnc(Nc4ccc(-n5cnc(C(F)(F)F)n5)cc4)n3)c2)CC1
• InChI: InChI=1S/C28H28F4N8O2/c1-27(2,3)42-26(41)39-12-10-38(11-13-39)22-15-18(14-19(29)16-22)23-8-9-33-25(36-23)35-20-4-6-21(7-5-20)40-17-34-24(37-40)28(30,31)32/h4-9,14-17H,10-13H2,1-3H3,(H,33,35,36)
• InChIKey: VJDSNKXNSQOUKL-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 101.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.58
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-fluoro-5-[2-[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]phenyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[3-fluoro-5-[2-[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]phenyl]piperazine-1-carboxylate (CID 59588126) is tert-butyl 4-[3-fluoro-5-[2-[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]phenyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[3-fluoro-5-[2-[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]phenyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[3-fluoro-5-[2-[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]phenyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2cc(F)cc(-c3ccnc(Nc4ccc(-n5cnc(C(F)(F)F)n5)cc4)n3)c2)CC1.

What is the InChIKey of tert-butyl 4-[3-fluoro-5-[2-[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]phenyl]piperazine-1-carboxylate?

The InChIKey is VJDSNKXNSQOUKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F4N8O2/c1-27(2,3)42-26(41)39-12-10-38(11-13-39)22-15-18(14-19(29)16-22)23-8-9-33-25(36-23)35-20-4-6-21(7-5-20)40-17-34-24(37-40)28(30,31)32/h4-9,14-17H,10-13H2,1-3H3,(H,33,35,36).

What are the key properties of tert-butyl 4-[3-fluoro-5-[2-[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]phenyl]piperazine-1-carboxylate?

tert-butyl 4-[3-fluoro-5-[2-[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]phenyl]piperazine-1-carboxylate has a molecular weight of 584.58 g/mol, XLogP of 5.68, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[3-fluoro-5-[2-[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 59588126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).