N-[4-[4-(4-benzyl-5-oxo-1,3,4-oxadiazol-2-yl)piperidin-1-yl]-3-fluorophenyl]-5-nitrofuran-2-carboxamide

C25H22FN5O6 — CID 71616800

IUPACN-[4-[4-(4-benzyl-5-oxo-1,3,4-oxadiazol-2-yl)piperidin-1-yl]-3-fluorophenyl]-5-nitrofuran-2-carboxamide
SMILESO=C(Nc1ccc(N2CCC(c3nn(Cc4ccccc4)c(=O)o3)CC2)c(F)c1)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C25H22FN5O6/c26-19-14-18(27-23(32)21-8-9-22(36-21)31(34)35)6-7-20(19)29-12-10-17(11-13-29)24-28-30(25(33)37-24)15-16-4-2-1-3-5-16/h1-9,14,17H,10-13,15H2,(H,27,32)
InChIKeyLFHRLUYKPXXSJH-UHFFFAOYSA-N
MW507.48 g/mol
LogP4.16
Rot. Bonds7

About N-[4-[4-(4-benzyl-5-oxo-1,3,4-oxadiazol-2-yl)piperidin-1-yl]-3-fluorophenyl]-5-nitrofuran-2-carboxamide

N-[4-[4-(4-benzyl-5-oxo-1,3,4-oxadiazol-2-yl)piperidin-1-yl]-3-fluorophenyl]-5-nitrofuran-2-carboxamide (PubChem CID 71616800) has the molecular formula C25H22FN5O6 and a molecular weight of 507.48 g/mol. Its IUPAC name is N-[4-[4-(4-benzyl-5-oxo-1,3,4-oxadiazol-2-yl)piperidin-1-yl]-3-fluorophenyl]-5-nitrofuran-2-carboxamide.

Molecular Properties

Compound NameN-[4-[4-(4-benzyl-5-oxo-1,3,4-oxadiazol-2-yl)piperidin-1-yl]-3-fluorophenyl]-5-nitrofuran-2-carboxamide
PubChem CID71616800
Molecular FormulaC25H22FN5O6
Molecular Weight507.48 g/mol
Exact Mass507.16
IUPAC NameN-[4-[4-(4-benzyl-5-oxo-1,3,4-oxadiazol-2-yl)piperidin-1-yl]-3-fluorophenyl]-5-nitrofuran-2-carboxamide
SMILESO=C(Nc1ccc(N2CCC(c3nn(Cc4ccccc4)c(=O)o3)CC2)c(F)c1)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C25H22FN5O6/c26-19-14-18(27-23(32)21-8-9-22(36-21)31(34)35)6-7-20(19)29-12-10-17(11-13-29)24-28-30(25(33)37-24)15-16-4-2-1-3-5-16/h1-9,14,17H,10-13,15H2,(H,27,32)
InChIKeyLFHRLUYKPXXSJH-UHFFFAOYSA-N
XLogP4.16
TPSA136.65 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.48
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(4-benzyl-5-oxo-1,3,4-oxadiazol-2-yl)piperidin-1-yl]-3-fluorophenyl]-5-nitrofuran-2-carboxamide?
The IUPAC name of N-[4-[4-(4-benzyl-5-oxo-1,3,4-oxadiazol-2-yl)piperidin-1-yl]-3-fluorophenyl]-5-nitrofuran-2-carboxamide (CID 71616800) is N-[4-[4-(4-benzyl-5-oxo-1,3,4-oxadiazol-2-yl)piperidin-1-yl]-3-fluorophenyl]-5-nitrofuran-2-carboxamide.
What is the SMILES notation for N-[4-[4-(4-benzyl-5-oxo-1,3,4-oxadiazol-2-yl)piperidin-1-yl]-3-fluorophenyl]-5-nitrofuran-2-carboxamide?
The canonical SMILES for N-[4-[4-(4-benzyl-5-oxo-1,3,4-oxadiazol-2-yl)piperidin-1-yl]-3-fluorophenyl]-5-nitrofuran-2-carboxamide is O=C(Nc1ccc(N2CCC(c3nn(Cc4ccccc4)c(=O)o3)CC2)c(F)c1)c1ccc([N+](=O)[O-])o1.
What is the InChIKey of N-[4-[4-(4-benzyl-5-oxo-1,3,4-oxadiazol-2-yl)piperidin-1-yl]-3-fluorophenyl]-5-nitrofuran-2-carboxamide?
The InChIKey is LFHRLUYKPXXSJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN5O6/c26-19-14-18(27-23(32)21-8-9-22(36-21)31(34)35)6-7-20(19)29-12-10-17(11-13-29)24-28-30(25(33)37-24)15-16-4-2-1-3-5-16/h1-9,14,17H,10-13,15H2,(H,27,32).
What are the key properties of N-[4-[4-(4-benzyl-5-oxo-1,3,4-oxadiazol-2-yl)piperidin-1-yl]-3-fluorophenyl]-5-nitrofuran-2-carboxamide?
N-[4-[4-(4-benzyl-5-oxo-1,3,4-oxadiazol-2-yl)piperidin-1-yl]-3-fluorophenyl]-5-nitrofuran-2-carboxamide has a molecular weight of 507.48 g/mol, XLogP of 4.16, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(4-benzyl-5-oxo-1,3,4-oxadiazol-2-yl)piperidin-1-yl]-3-fluorophenyl]-5-nitrofuran-2-carboxamide is sourced from PubChem (CID 71616800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).