(4-nitrophenyl) 5-[4-[2-(3-fluoro-4-pyridinyl)-2-oxoethyl]phenyl]-4-methyl-3,6-dihydro-2H-pyridine-1-carboxylate

C26H22FN3O5 — CID 58110542

About (4-nitrophenyl) 5-[4-[2-(3-fluoro-4-pyridinyl)-2-oxoethyl]phenyl]-4-methyl-3,6-dihydro-2H-pyridine-1-carboxylate

(4-nitrophenyl) 5-[4-[2-(3-fluoro-4-pyridinyl)-2-oxoethyl]phenyl]-4-methyl-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 58110542) has the molecular formula C26H22FN3O5 and a molecular weight of 475.48 g/mol. Its IUPAC name is (4-nitrophenyl) 5-[4-[2-(3-fluoro-4-pyridinyl)-2-oxoethyl]phenyl]-4-methyl-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

• Compound Name: (4-nitrophenyl) 5-[4-[2-(3-fluoro-4-pyridinyl)-2-oxoethyl]phenyl]-4-methyl-3,6-dihydro-2H-pyridine-1-carboxylate
• PubChem CID: 58110542
• Molecular Formula: C26H22FN3O5
• Molecular Weight: 475.48 g/mol
• Exact Mass: 475.15
• IUPAC Name: (4-nitrophenyl) 5-[4-[2-(3-fluoro-4-pyridinyl)-2-oxoethyl]phenyl]-4-methyl-3,6-dihydro-2H-pyridine-1-carboxylate
• SMILES: CC1=C(c2ccc(CC(=O)c3ccncc3F)cc2)CN(C(=O)Oc2ccc([N+](=O)[O-])cc2)CC1
• InChI: InChI=1S/C26H22FN3O5/c1-17-11-13-29(26(32)35-21-8-6-20(7-9-21)30(33)34)16-23(17)19-4-2-18(3-5-19)14-25(31)22-10-12-28-15-24(22)27/h2-10,12,15H,11,13-14,16H2,1H3
• InChIKey: HEMYKBHGGJTVPV-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 102.64 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.48
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 (4-nitrophenyl) 5-[4-[2-(3-fluoro-4-pyridinyl)-2-oxoethyl]phenyl]-4-methyl-3,6-dihydro-2H-pyridine-1-carboxylate?

The IUPAC name of (4-nitrophenyl) 5-[4-[2-(3-fluoro-4-pyridinyl)-2-oxoethyl]phenyl]-4-methyl-3,6-dihydro-2H-pyridine-1-carboxylate (CID 58110542) is (4-nitrophenyl) 5-[4-[2-(3-fluoro-4-pyridinyl)-2-oxoethyl]phenyl]-4-methyl-3,6-dihydro-2H-pyridine-1-carboxylate.

What is the SMILES notation for (4-nitrophenyl) 5-[4-[2-(3-fluoro-4-pyridinyl)-2-oxoethyl]phenyl]-4-methyl-3,6-dihydro-2H-pyridine-1-carboxylate?

The canonical SMILES for (4-nitrophenyl) 5-[4-[2-(3-fluoro-4-pyridinyl)-2-oxoethyl]phenyl]-4-methyl-3,6-dihydro-2H-pyridine-1-carboxylate is CC1=C(c2ccc(CC(=O)c3ccncc3F)cc2)CN(C(=O)Oc2ccc([N+](=O)[O-])cc2)CC1.

What is the InChIKey of (4-nitrophenyl) 5-[4-[2-(3-fluoro-4-pyridinyl)-2-oxoethyl]phenyl]-4-methyl-3,6-dihydro-2H-pyridine-1-carboxylate?

The InChIKey is HEMYKBHGGJTVPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN3O5/c1-17-11-13-29(26(32)35-21-8-6-20(7-9-21)30(33)34)16-23(17)19-4-2-18(3-5-19)14-25(31)22-10-12-28-15-24(22)27/h2-10,12,15H,11,13-14,16H2,1H3.

What are the key properties of (4-nitrophenyl) 5-[4-[2-(3-fluoro-4-pyridinyl)-2-oxoethyl]phenyl]-4-methyl-3,6-dihydro-2H-pyridine-1-carboxylate?

(4-nitrophenyl) 5-[4-[2-(3-fluoro-4-pyridinyl)-2-oxoethyl]phenyl]-4-methyl-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 475.48 g/mol, XLogP of 5.23, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4-nitrophenyl) 5-[4-[2-(3-fluoro-4-pyridinyl)-2-oxoethyl]phenyl]-4-methyl-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 58110542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).