tert-butyl 4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoate

C25H25ClF3N5O3 — CID 66766356

About tert-butyl 4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoate

tert-butyl 4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoate (PubChem CID 66766356) has the molecular formula C25H25ClF3N5O3 and a molecular weight of 535.95 g/mol. Its IUPAC name is tert-butyl 4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoate.

Molecular Properties

• Compound Name: tert-butyl 4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoate
• PubChem CID: 66766356
• Molecular Formula: C25H25ClF3N5O3
• Molecular Weight: 535.95 g/mol
• Exact Mass: 535.16
• IUPAC Name: tert-butyl 4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoate
• SMILES: CC(C)(C)OC(=O)c1ccc(Nc2nc(NC3(c4ccc(Cl)cc4)CC3)nc(OCC(F)(F)F)n2)cc1
• InChI: InChI=1S/C25H25ClF3N5O3/c1-23(2,3)37-19(35)15-4-10-18(11-5-15)30-20-31-21(33-22(32-20)36-14-25(27,28)29)34-24(12-13-24)16-6-8-17(26)9-7-16/h4-11H,12-14H2,1-3H3,(H2,30,31,32,33,34)
• InChIKey: GOKDSMAZNBQMTN-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 98.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.95
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoate?

The IUPAC name of tert-butyl 4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoate (CID 66766356) is tert-butyl 4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoate.

What is the SMILES notation for tert-butyl 4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoate?

The canonical SMILES for tert-butyl 4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoate is CC(C)(C)OC(=O)c1ccc(Nc2nc(NC3(c4ccc(Cl)cc4)CC3)nc(OCC(F)(F)F)n2)cc1.

What is the InChIKey of tert-butyl 4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoate?

The InChIKey is GOKDSMAZNBQMTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClF3N5O3/c1-23(2,3)37-19(35)15-4-10-18(11-5-15)30-20-31-21(33-22(32-20)36-14-25(27,28)29)34-24(12-13-24)16-6-8-17(26)9-7-16/h4-11H,12-14H2,1-3H3,(H2,30,31,32,33,34).

What are the key properties of tert-butyl 4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoate?

tert-butyl 4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoate has a molecular weight of 535.95 g/mol, XLogP of 6.27, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoate is sourced from PubChem (CID 66766356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).