tert-butyl (2S)-9-[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]phenyl]-2-methyl-4,9-dioxononanoate

C35H40ClF3N4O5 — CID 159984989

About tert-butyl (2S)-9-[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]phenyl]-2-methyl-4,9-dioxononanoate

tert-butyl (2S)-9-[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]phenyl]-2-methyl-4,9-dioxononanoate (PubChem CID 159984989) has the molecular formula C35H40ClF3N4O5 and a molecular weight of 689.18 g/mol. Its IUPAC name is tert-butyl (2S)-9-[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]phenyl]-2-methyl-4,9-dioxononanoate.

Molecular Properties

• Compound Name: tert-butyl (2S)-9-[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]phenyl]-2-methyl-4,9-dioxononanoate
• PubChem CID: 159984989
• Molecular Formula: C35H40ClF3N4O5
• Molecular Weight: 689.18 g/mol
• Exact Mass: 688.26
• IUPAC Name: tert-butyl (2S)-9-[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]phenyl]-2-methyl-4,9-dioxononanoate
• SMILES: C[C@@H](CC(=O)CCCCC(=O)c1ccc(Cc2nc(NC3(c4ccc(Cl)cc4)CC3)nc(OCC(F)(F)F)n2)cc1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C35H40ClF3N4O5/c1-22(30(46)48-33(2,3)4)19-27(44)7-5-6-8-28(45)24-11-9-23(10-12-24)20-29-40-31(42-32(41-29)47-21-35(37,38)39)43-34(17-18-34)25-13-15-26(36)16-14-25/h9-16,22H,5-8,17-21H2,1-4H3,(H,40,41,42,43)/t22-/m0/s1
• InChIKey: IVGWMURFWNPZBQ-QFIPXVFZSA-N
• XLogP: 7.84
• TPSA: 120.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.18
LogP ≤ 5	7.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-9-[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]phenyl]-2-methyl-4,9-dioxononanoate?

The IUPAC name of tert-butyl (2S)-9-[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]phenyl]-2-methyl-4,9-dioxononanoate (CID 159984989) is tert-butyl (2S)-9-[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]phenyl]-2-methyl-4,9-dioxononanoate.

What is the SMILES notation for tert-butyl (2S)-9-[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]phenyl]-2-methyl-4,9-dioxononanoate?

The canonical SMILES for tert-butyl (2S)-9-[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]phenyl]-2-methyl-4,9-dioxononanoate is C[C@@H](CC(=O)CCCCC(=O)c1ccc(Cc2nc(NC3(c4ccc(Cl)cc4)CC3)nc(OCC(F)(F)F)n2)cc1)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (2S)-9-[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]phenyl]-2-methyl-4,9-dioxononanoate?

The InChIKey is IVGWMURFWNPZBQ-QFIPXVFZSA-N. The full InChI is InChI=1S/C35H40ClF3N4O5/c1-22(30(46)48-33(2,3)4)19-27(44)7-5-6-8-28(45)24-11-9-23(10-12-24)20-29-40-31(42-32(41-29)47-21-35(37,38)39)43-34(17-18-34)25-13-15-26(36)16-14-25/h9-16,22H,5-8,17-21H2,1-4H3,(H,40,41,42,43)/t22-/m0/s1.

What are the key properties of tert-butyl (2S)-9-[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]phenyl]-2-methyl-4,9-dioxononanoate?

tert-butyl (2S)-9-[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]phenyl]-2-methyl-4,9-dioxononanoate has a molecular weight of 689.18 g/mol, XLogP of 7.84, 16 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-9-[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]phenyl]-2-methyl-4,9-dioxononanoate is sourced from PubChem (CID 159984989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).