N-[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]ethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole-2-carboxamide

C23H24FN5O4 — CID 19959179

IUPACN-[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]ethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole-2-carboxamide
SMILESO=C(NCCC1CCN(Cc2ccc(F)cc2)CC1)c1nnc(-c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C23H24FN5O4/c24-19-5-1-17(2-6-19)15-28-13-10-16(11-14-28)9-12-25-21(30)23-27-26-22(33-23)18-3-7-20(8-4-18)29(31)32/h1-8,16H,9-15H2,(H,25,30)
InChIKeyXDJSCBQJLOBENN-UHFFFAOYSA-N
MW453.47 g/mol
LogP3.82
Rot. Bonds8

About N-[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]ethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole-2-carboxamide

N-[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]ethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole-2-carboxamide (PubChem CID 19959179) has the molecular formula C23H24FN5O4 and a molecular weight of 453.47 g/mol. Its IUPAC name is N-[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]ethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole-2-carboxamide.

Molecular Properties

Compound NameN-[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]ethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole-2-carboxamide
PubChem CID19959179
Molecular FormulaC23H24FN5O4
Molecular Weight453.47 g/mol
Exact Mass453.18
IUPAC NameN-[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]ethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole-2-carboxamide
SMILESO=C(NCCC1CCN(Cc2ccc(F)cc2)CC1)c1nnc(-c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C23H24FN5O4/c24-19-5-1-17(2-6-19)15-28-13-10-16(11-14-28)9-12-25-21(30)23-27-26-22(33-23)18-3-7-20(8-4-18)29(31)32/h1-8,16H,9-15H2,(H,25,30)
InChIKeyXDJSCBQJLOBENN-UHFFFAOYSA-N
XLogP3.82
TPSA114.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.47
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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-[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]ethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole-2-carboxamide?
The IUPAC name of N-[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]ethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole-2-carboxamide (CID 19959179) is N-[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]ethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole-2-carboxamide.
What is the SMILES notation for N-[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]ethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole-2-carboxamide?
The canonical SMILES for N-[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]ethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole-2-carboxamide is O=C(NCCC1CCN(Cc2ccc(F)cc2)CC1)c1nnc(-c2ccc([N+](=O)[O-])cc2)o1.
What is the InChIKey of N-[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]ethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole-2-carboxamide?
The InChIKey is XDJSCBQJLOBENN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN5O4/c24-19-5-1-17(2-6-19)15-28-13-10-16(11-14-28)9-12-25-21(30)23-27-26-22(33-23)18-3-7-20(8-4-18)29(31)32/h1-8,16H,9-15H2,(H,25,30).
What are the key properties of N-[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]ethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole-2-carboxamide?
N-[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]ethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole-2-carboxamide has a molecular weight of 453.47 g/mol, XLogP of 3.82, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]ethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole-2-carboxamide is sourced from PubChem (CID 19959179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).