1-(3-fluorobenzoyl)-N-(4-methoxy-2-nitrophenyl)piperidine-4-carboxamide

C20H20FN3O5 — CID 17223630

IUPAC1-(3-fluorobenzoyl)-N-(4-methoxy-2-nitrophenyl)piperidine-4-carboxamide
SMILESCOc1ccc(NC(=O)C2CCN(C(=O)c3cccc(F)c3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H20FN3O5/c1-29-16-5-6-17(18(12-16)24(27)28)22-19(25)13-7-9-23(10-8-13)20(26)14-3-2-4-15(21)11-14/h2-6,11-13H,7-10H2,1H3,(H,22,25)
InChIKeyXZPVFQNDVGQVEC-UHFFFAOYSA-N
MW401.39 g/mol
LogP3.23
Rot. Bonds5

About 1-(3-fluorobenzoyl)-N-(4-methoxy-2-nitrophenyl)piperidine-4-carboxamide

1-(3-fluorobenzoyl)-N-(4-methoxy-2-nitrophenyl)piperidine-4-carboxamide (PubChem CID 17223630) has the molecular formula C20H20FN3O5 and a molecular weight of 401.39 g/mol. Its IUPAC name is 1-(3-fluorobenzoyl)-N-(4-methoxy-2-nitrophenyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(3-fluorobenzoyl)-N-(4-methoxy-2-nitrophenyl)piperidine-4-carboxamide
PubChem CID17223630
Molecular FormulaC20H20FN3O5
Molecular Weight401.39 g/mol
Exact Mass401.14
IUPAC Name1-(3-fluorobenzoyl)-N-(4-methoxy-2-nitrophenyl)piperidine-4-carboxamide
SMILESCOc1ccc(NC(=O)C2CCN(C(=O)c3cccc(F)c3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H20FN3O5/c1-29-16-5-6-17(18(12-16)24(27)28)22-19(25)13-7-9-23(10-8-13)20(26)14-3-2-4-15(21)11-14/h2-6,11-13H,7-10H2,1H3,(H,22,25)
InChIKeyXZPVFQNDVGQVEC-UHFFFAOYSA-N
XLogP3.23
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.39
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 1-(3-fluorobenzoyl)-N-(4-methoxy-2-nitrophenyl)piperidine-4-carboxamide?
The IUPAC name of 1-(3-fluorobenzoyl)-N-(4-methoxy-2-nitrophenyl)piperidine-4-carboxamide (CID 17223630) is 1-(3-fluorobenzoyl)-N-(4-methoxy-2-nitrophenyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-(3-fluorobenzoyl)-N-(4-methoxy-2-nitrophenyl)piperidine-4-carboxamide?
The canonical SMILES for 1-(3-fluorobenzoyl)-N-(4-methoxy-2-nitrophenyl)piperidine-4-carboxamide is COc1ccc(NC(=O)C2CCN(C(=O)c3cccc(F)c3)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of 1-(3-fluorobenzoyl)-N-(4-methoxy-2-nitrophenyl)piperidine-4-carboxamide?
The InChIKey is XZPVFQNDVGQVEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O5/c1-29-16-5-6-17(18(12-16)24(27)28)22-19(25)13-7-9-23(10-8-13)20(26)14-3-2-4-15(21)11-14/h2-6,11-13H,7-10H2,1H3,(H,22,25).
What are the key properties of 1-(3-fluorobenzoyl)-N-(4-methoxy-2-nitrophenyl)piperidine-4-carboxamide?
1-(3-fluorobenzoyl)-N-(4-methoxy-2-nitrophenyl)piperidine-4-carboxamide has a molecular weight of 401.39 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorobenzoyl)-N-(4-methoxy-2-nitrophenyl)piperidine-4-carboxamide is sourced from PubChem (CID 17223630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).