tert-butyl 4-[2-hydroxy-3-[4-[[4-[(4-hydroxyphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]anilino]propyl]piperazine-1-carboxylate

C30H39F3N8O5 — CID 67074656

About tert-butyl 4-[2-hydroxy-3-[4-[[4-[(4-hydroxyphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]anilino]propyl]piperazine-1-carboxylate

tert-butyl 4-[2-hydroxy-3-[4-[[4-[(4-hydroxyphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]anilino]propyl]piperazine-1-carboxylate (PubChem CID 67074656) has the molecular formula C30H39F3N8O5 and a molecular weight of 648.69 g/mol. Its IUPAC name is tert-butyl 4-[2-hydroxy-3-[4-[[4-[(4-hydroxyphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]anilino]propyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-hydroxy-3-[4-[[4-[(4-hydroxyphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]anilino]propyl]piperazine-1-carboxylate
• PubChem CID: 67074656
• Molecular Formula: C30H39F3N8O5
• Molecular Weight: 648.69 g/mol
• Exact Mass: 648.30
• IUPAC Name: tert-butyl 4-[2-hydroxy-3-[4-[[4-[(4-hydroxyphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]anilino]propyl]piperazine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCN(CC(O)CNc2ccc(Nc3nc(NCc4ccc(O)cc4)nc(OCC(F)(F)F)n3)cc2)CC1
• InChI: InChI=1S/C30H39F3N8O5/c1-29(2,3)46-28(44)41-14-12-40(13-15-41)18-24(43)17-34-21-6-8-22(9-7-21)36-26-37-25(35-16-20-4-10-23(42)11-5-20)38-27(39-26)45-19-30(31,32)33/h4-11,24,34,42-43H,12-19H2,1-3H3,(H2,35,36,37,38,39)
• InChIKey: VURDGWLAWMMALR-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 157.23 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.69
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-hydroxy-3-[4-[[4-[(4-hydroxyphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]anilino]propyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[2-hydroxy-3-[4-[[4-[(4-hydroxyphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]anilino]propyl]piperazine-1-carboxylate (CID 67074656) is tert-butyl 4-[2-hydroxy-3-[4-[[4-[(4-hydroxyphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]anilino]propyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[2-hydroxy-3-[4-[[4-[(4-hydroxyphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]anilino]propyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[2-hydroxy-3-[4-[[4-[(4-hydroxyphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]anilino]propyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(CC(O)CNc2ccc(Nc3nc(NCc4ccc(O)cc4)nc(OCC(F)(F)F)n3)cc2)CC1.

What is the InChIKey of tert-butyl 4-[2-hydroxy-3-[4-[[4-[(4-hydroxyphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]anilino]propyl]piperazine-1-carboxylate?

The InChIKey is VURDGWLAWMMALR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39F3N8O5/c1-29(2,3)46-28(44)41-14-12-40(13-15-41)18-24(43)17-34-21-6-8-22(9-7-21)36-26-37-25(35-16-20-4-10-23(42)11-5-20)38-27(39-26)45-19-30(31,32)33/h4-11,24,34,42-43H,12-19H2,1-3H3,(H2,35,36,37,38,39).

What are the key properties of tert-butyl 4-[2-hydroxy-3-[4-[[4-[(4-hydroxyphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]anilino]propyl]piperazine-1-carboxylate?

tert-butyl 4-[2-hydroxy-3-[4-[[4-[(4-hydroxyphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]anilino]propyl]piperazine-1-carboxylate has a molecular weight of 648.69 g/mol, XLogP of 4.20, 12 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-hydroxy-3-[4-[[4-[(4-hydroxyphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]anilino]propyl]piperazine-1-carboxylate is sourced from PubChem (CID 67074656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).