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

C28H31BrF3N5O4 — CID 67285134

IUPACtert-butyl 4-[[4-[[1-[4-(3-bromopropoxy)phenyl]cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(Nc2nc(NC3(c4ccc(OCCCBr)cc4)CC3)nc(OCC(F)(F)F)n2)cc1
InChIInChI=1S/C28H31BrF3N5O4/c1-26(2,3)41-22(38)18-5-9-20(10-6-18)33-23-34-24(36-25(35-23)40-17-28(30,31)32)37-27(13-14-27)19-7-11-21(12-8-19)39-16-4-15-29/h5-12H,4,13-17H2,1-3H3,(H2,33,34,35,36,37)
InChIKeyNEJPGCFEKNQNNV-UHFFFAOYSA-N
MW638.49 g/mol
LogP6.78
Rot. Bonds12

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

tert-butyl 4-[[4-[[1-[4-(3-bromopropoxy)phenyl]cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoate (PubChem CID 67285134) has the molecular formula C28H31BrF3N5O4 and a molecular weight of 638.49 g/mol. Its IUPAC name is tert-butyl 4-[[4-[[1-[4-(3-bromopropoxy)phenyl]cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoate.

Molecular Properties

Compound Nametert-butyl 4-[[4-[[1-[4-(3-bromopropoxy)phenyl]cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoate
PubChem CID67285134
Molecular FormulaC28H31BrF3N5O4
Molecular Weight638.49 g/mol
Exact Mass637.15
IUPAC Nametert-butyl 4-[[4-[[1-[4-(3-bromopropoxy)phenyl]cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(Nc2nc(NC3(c4ccc(OCCCBr)cc4)CC3)nc(OCC(F)(F)F)n2)cc1
InChIInChI=1S/C28H31BrF3N5O4/c1-26(2,3)41-22(38)18-5-9-20(10-6-18)33-23-34-24(36-25(35-23)40-17-28(30,31)32)37-27(13-14-27)19-7-11-21(12-8-19)39-16-4-15-29/h5-12H,4,13-17H2,1-3H3,(H2,33,34,35,36,37)
InChIKeyNEJPGCFEKNQNNV-UHFFFAOYSA-N
XLogP6.78
TPSA107.49 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.49
LogP ≤ 56.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-[[1-[4-(3-bromopropoxy)phenyl]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-(3-bromopropoxy)phenyl]cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoate (CID 67285134) is tert-butyl 4-[[4-[[1-[4-(3-bromopropoxy)phenyl]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-(3-bromopropoxy)phenyl]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-(3-bromopropoxy)phenyl]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(OCCCBr)cc4)CC3)nc(OCC(F)(F)F)n2)cc1.
What is the InChIKey of tert-butyl 4-[[4-[[1-[4-(3-bromopropoxy)phenyl]cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoate?
The InChIKey is NEJPGCFEKNQNNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31BrF3N5O4/c1-26(2,3)41-22(38)18-5-9-20(10-6-18)33-23-34-24(36-25(35-23)40-17-28(30,31)32)37-27(13-14-27)19-7-11-21(12-8-19)39-16-4-15-29/h5-12H,4,13-17H2,1-3H3,(H2,33,34,35,36,37).
What are the key properties of tert-butyl 4-[[4-[[1-[4-(3-bromopropoxy)phenyl]cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoate?
tert-butyl 4-[[4-[[1-[4-(3-bromopropoxy)phenyl]cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoate has a molecular weight of 638.49 g/mol, XLogP of 6.78, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-[[1-[4-(3-bromopropoxy)phenyl]cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoate is sourced from PubChem (CID 67285134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).