N-[1-[2-(3-cyano-6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-3-fluoro-4-nitrobenzamide;propane

C28H32FN5O4 — CID 142433735

About N-[1-[2-(3-cyano-6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-3-fluoro-4-nitrobenzamide;propane

N-[1-[2-(3-cyano-6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-3-fluoro-4-nitrobenzamide;propane (PubChem CID 142433735) has the molecular formula C28H32FN5O4 and a molecular weight of 521.59 g/mol. Its IUPAC name is N-[1-[2-(3-cyano-6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-3-fluoro-4-nitrobenzamide;propane.

Molecular Properties

• Compound Name: N-[1-[2-(3-cyano-6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-3-fluoro-4-nitrobenzamide;propane
• PubChem CID: 142433735
• Molecular Formula: C28H32FN5O4
• Molecular Weight: 521.59 g/mol
• Exact Mass: 521.24
• IUPAC Name: N-[1-[2-(3-cyano-6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-3-fluoro-4-nitrobenzamide;propane
• SMILES: CCC.COc1ccc2ncc(C#N)c(CCN3CCC(NC(=O)c4ccc([N+](=O)[O-])c(F)c4)CC3)c2c1
• InChI: InChI=1S/C25H24FN5O4.C3H8/c1-35-19-3-4-23-21(13-19)20(17(14-27)15-28-23)8-11-30-9-6-18(7-10-30)29-25(32)16-2-5-24(31(33)34)22(26)12-16;1-3-2/h2-5,12-13,15,18H,6-11H2,1H3,(H,29,32);3H2,1-2H3
• InChIKey: JPNVOZWDNQRSSL-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 121.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.59
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(3-cyano-6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-3-fluoro-4-nitrobenzamide;propane?

The IUPAC name of N-[1-[2-(3-cyano-6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-3-fluoro-4-nitrobenzamide;propane (CID 142433735) is N-[1-[2-(3-cyano-6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-3-fluoro-4-nitrobenzamide;propane.

What is the SMILES notation for N-[1-[2-(3-cyano-6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-3-fluoro-4-nitrobenzamide;propane?

The canonical SMILES for N-[1-[2-(3-cyano-6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-3-fluoro-4-nitrobenzamide;propane is CCC.COc1ccc2ncc(C#N)c(CCN3CCC(NC(=O)c4ccc([N+](=O)[O-])c(F)c4)CC3)c2c1.

What is the InChIKey of N-[1-[2-(3-cyano-6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-3-fluoro-4-nitrobenzamide;propane?

The InChIKey is JPNVOZWDNQRSSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN5O4.C3H8/c1-35-19-3-4-23-21(13-19)20(17(14-27)15-28-23)8-11-30-9-6-18(7-10-30)29-25(32)16-2-5-24(31(33)34)22(26)12-16;1-3-2/h2-5,12-13,15,18H,6-11H2,1H3,(H,29,32);3H2,1-2H3.

What are the key properties of N-[1-[2-(3-cyano-6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-3-fluoro-4-nitrobenzamide;propane?

N-[1-[2-(3-cyano-6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-3-fluoro-4-nitrobenzamide;propane has a molecular weight of 521.59 g/mol, XLogP of 5.02, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[2-(3-cyano-6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-3-fluoro-4-nitrobenzamide;propane is sourced from PubChem (CID 142433735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).