methyl 5-[[4-[4-[3-[cyclopropyl(difluoro)methyl]anilino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]piperazin-1-yl]methyl]furan-2-carboxylate

C26H27F5N6O4 — CID 162601045

IUPACmethyl 5-[[4-[4-[3-[cyclopropyl(difluoro)methyl]anilino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]piperazin-1-yl]methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CN2CCN(c3nc(Nc4cccc(C(F)(F)C5CC5)c4)nc(OCC(F)(F)F)n3)CC2)o1
InChIInChI=1S/C26H27F5N6O4/c1-39-21(38)20-8-7-19(41-20)14-36-9-11-37(12-10-36)23-33-22(34-24(35-23)40-15-25(27,28)29)32-18-4-2-3-17(13-18)26(30,31)16-5-6-16/h2-4,7-8,13,16H,5-6,9-12,14-15H2,1H3,(H,32,33,34,35)
InChIKeyZBZURDPDIPCISP-UHFFFAOYSA-N
MW582.53 g/mol
LogP4.76
Rot. Bonds10

About methyl 5-[[4-[4-[3-[cyclopropyl(difluoro)methyl]anilino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]piperazin-1-yl]methyl]furan-2-carboxylate

methyl 5-[[4-[4-[3-[cyclopropyl(difluoro)methyl]anilino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]piperazin-1-yl]methyl]furan-2-carboxylate (PubChem CID 162601045) has the molecular formula C26H27F5N6O4 and a molecular weight of 582.53 g/mol. Its IUPAC name is methyl 5-[[4-[4-[3-[cyclopropyl(difluoro)methyl]anilino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]piperazin-1-yl]methyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[4-[4-[3-[cyclopropyl(difluoro)methyl]anilino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]piperazin-1-yl]methyl]furan-2-carboxylate
PubChem CID162601045
Molecular FormulaC26H27F5N6O4
Molecular Weight582.53 g/mol
Exact Mass582.20
IUPAC Namemethyl 5-[[4-[4-[3-[cyclopropyl(difluoro)methyl]anilino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]piperazin-1-yl]methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CN2CCN(c3nc(Nc4cccc(C(F)(F)C5CC5)c4)nc(OCC(F)(F)F)n3)CC2)o1
InChIInChI=1S/C26H27F5N6O4/c1-39-21(38)20-8-7-19(41-20)14-36-9-11-37(12-10-36)23-33-22(34-24(35-23)40-15-25(27,28)29)32-18-4-2-3-17(13-18)26(30,31)16-5-6-16/h2-4,7-8,13,16H,5-6,9-12,14-15H2,1H3,(H,32,33,34,35)
InChIKeyZBZURDPDIPCISP-UHFFFAOYSA-N
XLogP4.76
TPSA105.85 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.53
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze methyl 5-[[4-[4-[3-[cyclopropyl(difluoro)methyl]anilino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]piperazin-1-yl]methyl]furan-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[4-[4-[3-[cyclopropyl(difluoro)methyl]anilino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]piperazin-1-yl]methyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[[4-[4-[3-[cyclopropyl(difluoro)methyl]anilino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]piperazin-1-yl]methyl]furan-2-carboxylate (CID 162601045) is methyl 5-[[4-[4-[3-[cyclopropyl(difluoro)methyl]anilino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]piperazin-1-yl]methyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[[4-[4-[3-[cyclopropyl(difluoro)methyl]anilino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]piperazin-1-yl]methyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[[4-[4-[3-[cyclopropyl(difluoro)methyl]anilino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]piperazin-1-yl]methyl]furan-2-carboxylate is COC(=O)c1ccc(CN2CCN(c3nc(Nc4cccc(C(F)(F)C5CC5)c4)nc(OCC(F)(F)F)n3)CC2)o1.
What is the InChIKey of methyl 5-[[4-[4-[3-[cyclopropyl(difluoro)methyl]anilino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]piperazin-1-yl]methyl]furan-2-carboxylate?
The InChIKey is ZBZURDPDIPCISP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F5N6O4/c1-39-21(38)20-8-7-19(41-20)14-36-9-11-37(12-10-36)23-33-22(34-24(35-23)40-15-25(27,28)29)32-18-4-2-3-17(13-18)26(30,31)16-5-6-16/h2-4,7-8,13,16H,5-6,9-12,14-15H2,1H3,(H,32,33,34,35).
What are the key properties of methyl 5-[[4-[4-[3-[cyclopropyl(difluoro)methyl]anilino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]piperazin-1-yl]methyl]furan-2-carboxylate?
methyl 5-[[4-[4-[3-[cyclopropyl(difluoro)methyl]anilino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]piperazin-1-yl]methyl]furan-2-carboxylate has a molecular weight of 582.53 g/mol, XLogP of 4.76, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[4-[4-[3-[cyclopropyl(difluoro)methyl]anilino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]piperazin-1-yl]methyl]furan-2-carboxylate is sourced from PubChem (CID 162601045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).