6-[6-(hydroxymethyl)pyrimidin-4-yl]oxy-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-benzofuran-3-carboxamide

C25H18F3N5O4 — CID 24763123

IUPAC6-[6-(hydroxymethyl)pyrimidin-4-yl]oxy-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-benzofuran-3-carboxamide
SMILESCc1cn(-c2cc(NC(=O)c3coc4cc(Oc5cc(CO)ncn5)ccc34)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C25H18F3N5O4/c1-14-9-33(13-31-14)18-5-15(25(26,27)28)4-16(6-18)32-24(35)21-11-36-22-8-19(2-3-20(21)22)37-23-7-17(10-34)29-12-30-23/h2-9,11-13,34H,10H2,1H3,(H,32,35)
InChIKeyYITXIUHBLAFMIR-UHFFFAOYSA-N
MW509.44 g/mol
LogP5.27
Rot. Bonds6

About 6-[6-(hydroxymethyl)pyrimidin-4-yl]oxy-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-benzofuran-3-carboxamide

6-[6-(hydroxymethyl)pyrimidin-4-yl]oxy-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-benzofuran-3-carboxamide (PubChem CID 24763123) has the molecular formula C25H18F3N5O4 and a molecular weight of 509.44 g/mol. Its IUPAC name is 6-[6-(hydroxymethyl)pyrimidin-4-yl]oxy-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name6-[6-(hydroxymethyl)pyrimidin-4-yl]oxy-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-benzofuran-3-carboxamide
PubChem CID24763123
Molecular FormulaC25H18F3N5O4
Molecular Weight509.44 g/mol
Exact Mass509.13
IUPAC Name6-[6-(hydroxymethyl)pyrimidin-4-yl]oxy-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-benzofuran-3-carboxamide
SMILESCc1cn(-c2cc(NC(=O)c3coc4cc(Oc5cc(CO)ncn5)ccc34)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C25H18F3N5O4/c1-14-9-33(13-31-14)18-5-15(25(26,27)28)4-16(6-18)32-24(35)21-11-36-22-8-19(2-3-20(21)22)37-23-7-17(10-34)29-12-30-23/h2-9,11-13,34H,10H2,1H3,(H,32,35)
InChIKeyYITXIUHBLAFMIR-UHFFFAOYSA-N
XLogP5.27
TPSA115.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.44
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[6-(hydroxymethyl)pyrimidin-4-yl]oxy-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-benzofuran-3-carboxamide?
The IUPAC name of 6-[6-(hydroxymethyl)pyrimidin-4-yl]oxy-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-benzofuran-3-carboxamide (CID 24763123) is 6-[6-(hydroxymethyl)pyrimidin-4-yl]oxy-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-benzofuran-3-carboxamide.
What is the SMILES notation for 6-[6-(hydroxymethyl)pyrimidin-4-yl]oxy-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-benzofuran-3-carboxamide?
The canonical SMILES for 6-[6-(hydroxymethyl)pyrimidin-4-yl]oxy-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-benzofuran-3-carboxamide is Cc1cn(-c2cc(NC(=O)c3coc4cc(Oc5cc(CO)ncn5)ccc34)cc(C(F)(F)F)c2)cn1.
What is the InChIKey of 6-[6-(hydroxymethyl)pyrimidin-4-yl]oxy-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-benzofuran-3-carboxamide?
The InChIKey is YITXIUHBLAFMIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F3N5O4/c1-14-9-33(13-31-14)18-5-15(25(26,27)28)4-16(6-18)32-24(35)21-11-36-22-8-19(2-3-20(21)22)37-23-7-17(10-34)29-12-30-23/h2-9,11-13,34H,10H2,1H3,(H,32,35).
What are the key properties of 6-[6-(hydroxymethyl)pyrimidin-4-yl]oxy-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-benzofuran-3-carboxamide?
6-[6-(hydroxymethyl)pyrimidin-4-yl]oxy-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-benzofuran-3-carboxamide has a molecular weight of 509.44 g/mol, XLogP of 5.27, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-(hydroxymethyl)pyrimidin-4-yl]oxy-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 24763123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).