6-fluoro-N-(4-imidazol-1-yl-3-methylphenyl)-5-(3,4,5-trimethylpiperazin-1-yl)-1-benzofuran-3-carboxamide

C26H28FN5O2 — CID 45481509

IUPAC6-fluoro-N-(4-imidazol-1-yl-3-methylphenyl)-5-(3,4,5-trimethylpiperazin-1-yl)-1-benzofuran-3-carboxamide
SMILESCc1cc(NC(=O)c2coc3cc(F)c(N4CC(C)N(C)C(C)C4)cc23)ccc1-n1ccnc1
InChIInChI=1S/C26H28FN5O2/c1-16-9-19(5-6-23(16)31-8-7-28-15-31)29-26(33)21-14-34-25-11-22(27)24(10-20(21)25)32-12-17(2)30(4)18(3)13-32/h5-11,14-15,17-18H,12-13H2,1-4H3,(H,29,33)
InChIKeyGDPUKPSOVRKLCI-UHFFFAOYSA-N
MW461.54 g/mol
LogP4.85
Rot. Bonds4

About 6-fluoro-N-(4-imidazol-1-yl-3-methylphenyl)-5-(3,4,5-trimethylpiperazin-1-yl)-1-benzofuran-3-carboxamide

6-fluoro-N-(4-imidazol-1-yl-3-methylphenyl)-5-(3,4,5-trimethylpiperazin-1-yl)-1-benzofuran-3-carboxamide (PubChem CID 45481509) has the molecular formula C26H28FN5O2 and a molecular weight of 461.54 g/mol. Its IUPAC name is 6-fluoro-N-(4-imidazol-1-yl-3-methylphenyl)-5-(3,4,5-trimethylpiperazin-1-yl)-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name6-fluoro-N-(4-imidazol-1-yl-3-methylphenyl)-5-(3,4,5-trimethylpiperazin-1-yl)-1-benzofuran-3-carboxamide
PubChem CID45481509
Molecular FormulaC26H28FN5O2
Molecular Weight461.54 g/mol
Exact Mass461.22
IUPAC Name6-fluoro-N-(4-imidazol-1-yl-3-methylphenyl)-5-(3,4,5-trimethylpiperazin-1-yl)-1-benzofuran-3-carboxamide
SMILESCc1cc(NC(=O)c2coc3cc(F)c(N4CC(C)N(C)C(C)C4)cc23)ccc1-n1ccnc1
InChIInChI=1S/C26H28FN5O2/c1-16-9-19(5-6-23(16)31-8-7-28-15-31)29-26(33)21-14-34-25-11-22(27)24(10-20(21)25)32-12-17(2)30(4)18(3)13-32/h5-11,14-15,17-18H,12-13H2,1-4H3,(H,29,33)
InChIKeyGDPUKPSOVRKLCI-UHFFFAOYSA-N
XLogP4.85
TPSA66.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-N-(4-imidazol-1-yl-3-methylphenyl)-5-(3,4,5-trimethylpiperazin-1-yl)-1-benzofuran-3-carboxamide?
The IUPAC name of 6-fluoro-N-(4-imidazol-1-yl-3-methylphenyl)-5-(3,4,5-trimethylpiperazin-1-yl)-1-benzofuran-3-carboxamide (CID 45481509) is 6-fluoro-N-(4-imidazol-1-yl-3-methylphenyl)-5-(3,4,5-trimethylpiperazin-1-yl)-1-benzofuran-3-carboxamide.
What is the SMILES notation for 6-fluoro-N-(4-imidazol-1-yl-3-methylphenyl)-5-(3,4,5-trimethylpiperazin-1-yl)-1-benzofuran-3-carboxamide?
The canonical SMILES for 6-fluoro-N-(4-imidazol-1-yl-3-methylphenyl)-5-(3,4,5-trimethylpiperazin-1-yl)-1-benzofuran-3-carboxamide is Cc1cc(NC(=O)c2coc3cc(F)c(N4CC(C)N(C)C(C)C4)cc23)ccc1-n1ccnc1.
What is the InChIKey of 6-fluoro-N-(4-imidazol-1-yl-3-methylphenyl)-5-(3,4,5-trimethylpiperazin-1-yl)-1-benzofuran-3-carboxamide?
The InChIKey is GDPUKPSOVRKLCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN5O2/c1-16-9-19(5-6-23(16)31-8-7-28-15-31)29-26(33)21-14-34-25-11-22(27)24(10-20(21)25)32-12-17(2)30(4)18(3)13-32/h5-11,14-15,17-18H,12-13H2,1-4H3,(H,29,33).
What are the key properties of 6-fluoro-N-(4-imidazol-1-yl-3-methylphenyl)-5-(3,4,5-trimethylpiperazin-1-yl)-1-benzofuran-3-carboxamide?
6-fluoro-N-(4-imidazol-1-yl-3-methylphenyl)-5-(3,4,5-trimethylpiperazin-1-yl)-1-benzofuran-3-carboxamide has a molecular weight of 461.54 g/mol, XLogP of 4.85, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-N-(4-imidazol-1-yl-3-methylphenyl)-5-(3,4,5-trimethylpiperazin-1-yl)-1-benzofuran-3-carboxamide is sourced from PubChem (CID 45481509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).