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

C32H39BrF3N7O5 — CID 68658484

IUPACtert-butyl N-[3-[[4-[[4-[[1-[4-(3-bromopropoxy)phenyl]cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCNC(=O)c1ccc(Nc2nc(NC3(c4ccc(OCCCBr)cc4)CC3)nc(OCC(F)(F)F)n2)cc1
InChIInChI=1S/C32H39BrF3N7O5/c1-30(2,3)48-29(45)38-18-5-17-37-25(44)21-6-10-23(11-7-21)39-26-40-27(42-28(41-26)47-20-32(34,35)36)43-31(14-15-31)22-8-12-24(13-9-22)46-19-4-16-33/h6-13H,4-5,14-20H2,1-3H3,(H,37,44)(H,38,45)(H2,39,40,41,42,43)
InChIKeyMREOCDNFDGGVEF-UHFFFAOYSA-N
MW738.61 g/mol
LogP6.47
Rot. Bonds16

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

tert-butyl N-[3-[[4-[[4-[[1-[4-(3-bromopropoxy)phenyl]cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]propyl]carbamate (PubChem CID 68658484) has the molecular formula C32H39BrF3N7O5 and a molecular weight of 738.61 g/mol. Its IUPAC name is tert-butyl N-[3-[[4-[[4-[[1-[4-(3-bromopropoxy)phenyl]cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[4-[[4-[[1-[4-(3-bromopropoxy)phenyl]cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]propyl]carbamate
PubChem CID68658484
Molecular FormulaC32H39BrF3N7O5
Molecular Weight738.61 g/mol
Exact Mass737.21
IUPAC Nametert-butyl N-[3-[[4-[[4-[[1-[4-(3-bromopropoxy)phenyl]cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCNC(=O)c1ccc(Nc2nc(NC3(c4ccc(OCCCBr)cc4)CC3)nc(OCC(F)(F)F)n2)cc1
InChIInChI=1S/C32H39BrF3N7O5/c1-30(2,3)48-29(45)38-18-5-17-37-25(44)21-6-10-23(11-7-21)39-26-40-27(42-28(41-26)47-20-32(34,35)36)43-31(14-15-31)22-8-12-24(13-9-22)46-19-4-16-33/h6-13H,4-5,14-20H2,1-3H3,(H,37,44)(H,38,45)(H2,39,40,41,42,43)
InChIKeyMREOCDNFDGGVEF-UHFFFAOYSA-N
XLogP6.47
TPSA148.62 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.61
LogP ≤ 56.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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 N-[3-[[4-[[4-[[1-[4-(3-bromopropoxy)phenyl]cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[4-[[4-[[1-[4-(3-bromopropoxy)phenyl]cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]propyl]carbamate (CID 68658484) is tert-butyl N-[3-[[4-[[4-[[1-[4-(3-bromopropoxy)phenyl]cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[4-[[4-[[1-[4-(3-bromopropoxy)phenyl]cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[4-[[4-[[1-[4-(3-bromopropoxy)phenyl]cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]propyl]carbamate is CC(C)(C)OC(=O)NCCCNC(=O)c1ccc(Nc2nc(NC3(c4ccc(OCCCBr)cc4)CC3)nc(OCC(F)(F)F)n2)cc1.
What is the InChIKey of tert-butyl N-[3-[[4-[[4-[[1-[4-(3-bromopropoxy)phenyl]cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]propyl]carbamate?
The InChIKey is MREOCDNFDGGVEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39BrF3N7O5/c1-30(2,3)48-29(45)38-18-5-17-37-25(44)21-6-10-23(11-7-21)39-26-40-27(42-28(41-26)47-20-32(34,35)36)43-31(14-15-31)22-8-12-24(13-9-22)46-19-4-16-33/h6-13H,4-5,14-20H2,1-3H3,(H,37,44)(H,38,45)(H2,39,40,41,42,43).
What are the key properties of tert-butyl N-[3-[[4-[[4-[[1-[4-(3-bromopropoxy)phenyl]cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]propyl]carbamate?
tert-butyl N-[3-[[4-[[4-[[1-[4-(3-bromopropoxy)phenyl]cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]propyl]carbamate has a molecular weight of 738.61 g/mol, XLogP of 6.47, 16 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[4-[[4-[[1-[4-(3-bromopropoxy)phenyl]cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]propyl]carbamate is sourced from PubChem (CID 68658484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).