N-[amino-(3-fluorophenyl)methylidene]-1-(4-propan-2-ylbenzoyl)piperidine-4-carboxamide

C23H26FN3O2 — CID 153382423

IUPACN-[amino-(3-fluorophenyl)methylidene]-1-(4-propan-2-ylbenzoyl)piperidine-4-carboxamide
SMILESCC(C)c1ccc(C(=O)N2CCC(C(=O)/N=C(\N)c3cccc(F)c3)CC2)cc1
InChIInChI=1S/C23H26FN3O2/c1-15(2)16-6-8-18(9-7-16)23(29)27-12-10-17(11-13-27)22(28)26-21(25)19-4-3-5-20(24)14-19/h3-9,14-15,17H,10-13H2,1-2H3,(H2,25,26,28)
InChIKeyXQKHCLXHNUDNFG-UHFFFAOYSA-N
MW395.48 g/mol
LogP3.73
Rot. Bonds4

About N-[amino-(3-fluorophenyl)methylidene]-1-(4-propan-2-ylbenzoyl)piperidine-4-carboxamide

N-[amino-(3-fluorophenyl)methylidene]-1-(4-propan-2-ylbenzoyl)piperidine-4-carboxamide (PubChem CID 153382423) has the molecular formula C23H26FN3O2 and a molecular weight of 395.48 g/mol. Its IUPAC name is N-[amino-(3-fluorophenyl)methylidene]-1-(4-propan-2-ylbenzoyl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[amino-(3-fluorophenyl)methylidene]-1-(4-propan-2-ylbenzoyl)piperidine-4-carboxamide
PubChem CID153382423
Molecular FormulaC23H26FN3O2
Molecular Weight395.48 g/mol
Exact Mass395.20
IUPAC NameN-[amino-(3-fluorophenyl)methylidene]-1-(4-propan-2-ylbenzoyl)piperidine-4-carboxamide
SMILESCC(C)c1ccc(C(=O)N2CCC(C(=O)/N=C(\N)c3cccc(F)c3)CC2)cc1
InChIInChI=1S/C23H26FN3O2/c1-15(2)16-6-8-18(9-7-16)23(29)27-12-10-17(11-13-27)22(28)26-21(25)19-4-3-5-20(24)14-19/h3-9,14-15,17H,10-13H2,1-2H3,(H2,25,26,28)
InChIKeyXQKHCLXHNUDNFG-UHFFFAOYSA-N
XLogP3.73
TPSA75.76 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[amino-(3-fluorophenyl)methylidene]-1-(4-propan-2-ylbenzoyl)piperidine-4-carboxamide?
The IUPAC name of N-[amino-(3-fluorophenyl)methylidene]-1-(4-propan-2-ylbenzoyl)piperidine-4-carboxamide (CID 153382423) is N-[amino-(3-fluorophenyl)methylidene]-1-(4-propan-2-ylbenzoyl)piperidine-4-carboxamide.
What is the SMILES notation for N-[amino-(3-fluorophenyl)methylidene]-1-(4-propan-2-ylbenzoyl)piperidine-4-carboxamide?
The canonical SMILES for N-[amino-(3-fluorophenyl)methylidene]-1-(4-propan-2-ylbenzoyl)piperidine-4-carboxamide is CC(C)c1ccc(C(=O)N2CCC(C(=O)/N=C(\N)c3cccc(F)c3)CC2)cc1.
What is the InChIKey of N-[amino-(3-fluorophenyl)methylidene]-1-(4-propan-2-ylbenzoyl)piperidine-4-carboxamide?
The InChIKey is XQKHCLXHNUDNFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN3O2/c1-15(2)16-6-8-18(9-7-16)23(29)27-12-10-17(11-13-27)22(28)26-21(25)19-4-3-5-20(24)14-19/h3-9,14-15,17H,10-13H2,1-2H3,(H2,25,26,28).
What are the key properties of N-[amino-(3-fluorophenyl)methylidene]-1-(4-propan-2-ylbenzoyl)piperidine-4-carboxamide?
N-[amino-(3-fluorophenyl)methylidene]-1-(4-propan-2-ylbenzoyl)piperidine-4-carboxamide has a molecular weight of 395.48 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[amino-(3-fluorophenyl)methylidene]-1-(4-propan-2-ylbenzoyl)piperidine-4-carboxamide is sourced from PubChem (CID 153382423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).