methyl 4-[4-[(4-fluorophenyl)methylamino]-6-[3-(2,2,2-trifluoroethoxy)anilino]-1,3,5-triazin-2-yl]benzoate

C26H21F4N5O3 — CID 58040352

IUPACmethyl 4-[4-[(4-fluorophenyl)methylamino]-6-[3-(2,2,2-trifluoroethoxy)anilino]-1,3,5-triazin-2-yl]benzoate
SMILESCOC(=O)c1ccc(-c2nc(NCc3ccc(F)cc3)nc(Nc3cccc(OCC(F)(F)F)c3)n2)cc1
InChIInChI=1S/C26H21F4N5O3/c1-37-23(36)18-9-7-17(8-10-18)22-33-24(31-14-16-5-11-19(27)12-6-16)35-25(34-22)32-20-3-2-4-21(13-20)38-15-26(28,29)30/h2-13H,14-15H2,1H3,(H2,31,32,33,34,35)
InChIKeyALWLJCVCDPVMCP-UHFFFAOYSA-N
MW527.48 g/mol
LogP5.76
Rot. Bonds9

About methyl 4-[4-[(4-fluorophenyl)methylamino]-6-[3-(2,2,2-trifluoroethoxy)anilino]-1,3,5-triazin-2-yl]benzoate

methyl 4-[4-[(4-fluorophenyl)methylamino]-6-[3-(2,2,2-trifluoroethoxy)anilino]-1,3,5-triazin-2-yl]benzoate (PubChem CID 58040352) has the molecular formula C26H21F4N5O3 and a molecular weight of 527.48 g/mol. Its IUPAC name is methyl 4-[4-[(4-fluorophenyl)methylamino]-6-[3-(2,2,2-trifluoroethoxy)anilino]-1,3,5-triazin-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-[(4-fluorophenyl)methylamino]-6-[3-(2,2,2-trifluoroethoxy)anilino]-1,3,5-triazin-2-yl]benzoate
PubChem CID58040352
Molecular FormulaC26H21F4N5O3
Molecular Weight527.48 g/mol
Exact Mass527.16
IUPAC Namemethyl 4-[4-[(4-fluorophenyl)methylamino]-6-[3-(2,2,2-trifluoroethoxy)anilino]-1,3,5-triazin-2-yl]benzoate
SMILESCOC(=O)c1ccc(-c2nc(NCc3ccc(F)cc3)nc(Nc3cccc(OCC(F)(F)F)c3)n2)cc1
InChIInChI=1S/C26H21F4N5O3/c1-37-23(36)18-9-7-17(8-10-18)22-33-24(31-14-16-5-11-19(27)12-6-16)35-25(34-22)32-20-3-2-4-21(13-20)38-15-26(28,29)30/h2-13H,14-15H2,1H3,(H2,31,32,33,34,35)
InChIKeyALWLJCVCDPVMCP-UHFFFAOYSA-N
XLogP5.76
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.48
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[(4-fluorophenyl)methylamino]-6-[3-(2,2,2-trifluoroethoxy)anilino]-1,3,5-triazin-2-yl]benzoate?
The IUPAC name of methyl 4-[4-[(4-fluorophenyl)methylamino]-6-[3-(2,2,2-trifluoroethoxy)anilino]-1,3,5-triazin-2-yl]benzoate (CID 58040352) is methyl 4-[4-[(4-fluorophenyl)methylamino]-6-[3-(2,2,2-trifluoroethoxy)anilino]-1,3,5-triazin-2-yl]benzoate.
What is the SMILES notation for methyl 4-[4-[(4-fluorophenyl)methylamino]-6-[3-(2,2,2-trifluoroethoxy)anilino]-1,3,5-triazin-2-yl]benzoate?
The canonical SMILES for methyl 4-[4-[(4-fluorophenyl)methylamino]-6-[3-(2,2,2-trifluoroethoxy)anilino]-1,3,5-triazin-2-yl]benzoate is COC(=O)c1ccc(-c2nc(NCc3ccc(F)cc3)nc(Nc3cccc(OCC(F)(F)F)c3)n2)cc1.
What is the InChIKey of methyl 4-[4-[(4-fluorophenyl)methylamino]-6-[3-(2,2,2-trifluoroethoxy)anilino]-1,3,5-triazin-2-yl]benzoate?
The InChIKey is ALWLJCVCDPVMCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F4N5O3/c1-37-23(36)18-9-7-17(8-10-18)22-33-24(31-14-16-5-11-19(27)12-6-16)35-25(34-22)32-20-3-2-4-21(13-20)38-15-26(28,29)30/h2-13H,14-15H2,1H3,(H2,31,32,33,34,35).
What are the key properties of methyl 4-[4-[(4-fluorophenyl)methylamino]-6-[3-(2,2,2-trifluoroethoxy)anilino]-1,3,5-triazin-2-yl]benzoate?
methyl 4-[4-[(4-fluorophenyl)methylamino]-6-[3-(2,2,2-trifluoroethoxy)anilino]-1,3,5-triazin-2-yl]benzoate has a molecular weight of 527.48 g/mol, XLogP of 5.76, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[(4-fluorophenyl)methylamino]-6-[3-(2,2,2-trifluoroethoxy)anilino]-1,3,5-triazin-2-yl]benzoate is sourced from PubChem (CID 58040352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).