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

C20H21FN6O3 — CID 58816297

IUPAC2-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-5-N-(1-methylpiperidin-4-yl)furan-2,5-dicarboxamide
SMILESCN1CCC(NC(=O)c2ccc(C(=O)Nc3ccc(-n4cncn4)c(F)c3)o2)CC1
InChIInChI=1S/C20H21FN6O3/c1-26-8-6-13(7-9-26)24-19(28)17-4-5-18(30-17)20(29)25-14-2-3-16(15(21)10-14)27-12-22-11-23-27/h2-5,10-13H,6-9H2,1H3,(H,24,28)(H,25,29)
InChIKeyUMZXWXTUXWHOJZ-UHFFFAOYSA-N
MW412.43 g/mol
LogP2.08
Rot. Bonds5

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

2-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-5-N-(1-methylpiperidin-4-yl)furan-2,5-dicarboxamide (PubChem CID 58816297) has the molecular formula C20H21FN6O3 and a molecular weight of 412.43 g/mol. Its IUPAC name is 2-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-5-N-(1-methylpiperidin-4-yl)furan-2,5-dicarboxamide.

Molecular Properties

Compound Name2-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-5-N-(1-methylpiperidin-4-yl)furan-2,5-dicarboxamide
PubChem CID58816297
Molecular FormulaC20H21FN6O3
Molecular Weight412.43 g/mol
Exact Mass412.17
IUPAC Name2-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-5-N-(1-methylpiperidin-4-yl)furan-2,5-dicarboxamide
SMILESCN1CCC(NC(=O)c2ccc(C(=O)Nc3ccc(-n4cncn4)c(F)c3)o2)CC1
InChIInChI=1S/C20H21FN6O3/c1-26-8-6-13(7-9-26)24-19(28)17-4-5-18(30-17)20(29)25-14-2-3-16(15(21)10-14)27-12-22-11-23-27/h2-5,10-13H,6-9H2,1H3,(H,24,28)(H,25,29)
InChIKeyUMZXWXTUXWHOJZ-UHFFFAOYSA-N
XLogP2.08
TPSA105.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.43
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-5-N-(1-methylpiperidin-4-yl)furan-2,5-dicarboxamide?
The IUPAC name of 2-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-5-N-(1-methylpiperidin-4-yl)furan-2,5-dicarboxamide (CID 58816297) is 2-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-5-N-(1-methylpiperidin-4-yl)furan-2,5-dicarboxamide.
What is the SMILES notation for 2-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-5-N-(1-methylpiperidin-4-yl)furan-2,5-dicarboxamide?
The canonical SMILES for 2-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-5-N-(1-methylpiperidin-4-yl)furan-2,5-dicarboxamide is CN1CCC(NC(=O)c2ccc(C(=O)Nc3ccc(-n4cncn4)c(F)c3)o2)CC1.
What is the InChIKey of 2-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-5-N-(1-methylpiperidin-4-yl)furan-2,5-dicarboxamide?
The InChIKey is UMZXWXTUXWHOJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN6O3/c1-26-8-6-13(7-9-26)24-19(28)17-4-5-18(30-17)20(29)25-14-2-3-16(15(21)10-14)27-12-22-11-23-27/h2-5,10-13H,6-9H2,1H3,(H,24,28)(H,25,29).
What are the key properties of 2-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-5-N-(1-methylpiperidin-4-yl)furan-2,5-dicarboxamide?
2-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-5-N-(1-methylpiperidin-4-yl)furan-2,5-dicarboxamide has a molecular weight of 412.43 g/mol, XLogP of 2.08, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-5-N-(1-methylpiperidin-4-yl)furan-2,5-dicarboxamide is sourced from PubChem (CID 58816297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).