5-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2-N-methyl-2-N-(1-methylpiperidin-4-yl)furan-2,5-dicarboxamide

C21H23FN6O3 — CID 58816277

IUPAC5-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2-N-methyl-2-N-(1-methylpiperidin-4-yl)furan-2,5-dicarboxamide
SMILESCN1CCC(N(C)C(=O)c2ccc(C(=O)Nc3ccc(-n4cncn4)c(F)c3)o2)CC1
InChIInChI=1S/C21H23FN6O3/c1-26-9-7-15(8-10-26)27(2)21(30)19-6-5-18(31-19)20(29)25-14-3-4-17(16(22)11-14)28-13-23-12-24-28/h3-6,11-13,15H,7-10H2,1-2H3,(H,25,29)
InChIKeyLBDBZOIDAISGFV-UHFFFAOYSA-N
MW426.45 g/mol
LogP2.42
Rot. Bonds5

About 5-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2-N-methyl-2-N-(1-methylpiperidin-4-yl)furan-2,5-dicarboxamide

5-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2-N-methyl-2-N-(1-methylpiperidin-4-yl)furan-2,5-dicarboxamide (PubChem CID 58816277) has the molecular formula C21H23FN6O3 and a molecular weight of 426.45 g/mol. Its IUPAC name is 5-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2-N-methyl-2-N-(1-methylpiperidin-4-yl)furan-2,5-dicarboxamide.

Molecular Properties

Compound Name5-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2-N-methyl-2-N-(1-methylpiperidin-4-yl)furan-2,5-dicarboxamide
PubChem CID58816277
Molecular FormulaC21H23FN6O3
Molecular Weight426.45 g/mol
Exact Mass426.18
IUPAC Name5-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2-N-methyl-2-N-(1-methylpiperidin-4-yl)furan-2,5-dicarboxamide
SMILESCN1CCC(N(C)C(=O)c2ccc(C(=O)Nc3ccc(-n4cncn4)c(F)c3)o2)CC1
InChIInChI=1S/C21H23FN6O3/c1-26-9-7-15(8-10-26)27(2)21(30)19-6-5-18(31-19)20(29)25-14-3-4-17(16(22)11-14)28-13-23-12-24-28/h3-6,11-13,15H,7-10H2,1-2H3,(H,25,29)
InChIKeyLBDBZOIDAISGFV-UHFFFAOYSA-N
XLogP2.42
TPSA96.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.45
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2-N-methyl-2-N-(1-methylpiperidin-4-yl)furan-2,5-dicarboxamide?
The IUPAC name of 5-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2-N-methyl-2-N-(1-methylpiperidin-4-yl)furan-2,5-dicarboxamide (CID 58816277) is 5-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2-N-methyl-2-N-(1-methylpiperidin-4-yl)furan-2,5-dicarboxamide.
What is the SMILES notation for 5-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2-N-methyl-2-N-(1-methylpiperidin-4-yl)furan-2,5-dicarboxamide?
The canonical SMILES for 5-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2-N-methyl-2-N-(1-methylpiperidin-4-yl)furan-2,5-dicarboxamide is CN1CCC(N(C)C(=O)c2ccc(C(=O)Nc3ccc(-n4cncn4)c(F)c3)o2)CC1.
What is the InChIKey of 5-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2-N-methyl-2-N-(1-methylpiperidin-4-yl)furan-2,5-dicarboxamide?
The InChIKey is LBDBZOIDAISGFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN6O3/c1-26-9-7-15(8-10-26)27(2)21(30)19-6-5-18(31-19)20(29)25-14-3-4-17(16(22)11-14)28-13-23-12-24-28/h3-6,11-13,15H,7-10H2,1-2H3,(H,25,29).
What are the key properties of 5-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2-N-methyl-2-N-(1-methylpiperidin-4-yl)furan-2,5-dicarboxamide?
5-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2-N-methyl-2-N-(1-methylpiperidin-4-yl)furan-2,5-dicarboxamide has a molecular weight of 426.45 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2-N-methyl-2-N-(1-methylpiperidin-4-yl)furan-2,5-dicarboxamide is sourced from PubChem (CID 58816277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).