1-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]benzoyl]piperidine-3-carboxamide

C26H25Cl2FN4O3 — CID 58837263

About 1-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]benzoyl]piperidine-3-carboxamide

1-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]benzoyl]piperidine-3-carboxamide (PubChem CID 58837263) has the molecular formula C26H25Cl2FN4O3 and a molecular weight of 531.42 g/mol. Its IUPAC name is 1-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]benzoyl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: 1-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]benzoyl]piperidine-3-carboxamide
• PubChem CID: 58837263
• Molecular Formula: C26H25Cl2FN4O3
• Molecular Weight: 531.42 g/mol
• Exact Mass: 530.13
• IUPAC Name: 1-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]benzoyl]piperidine-3-carboxamide
• SMILES: CC(Oc1cc(-c2ccc(C(=O)N3CCCC(C(N)=O)C3)cc2)cnc1N)c1c(Cl)ccc(F)c1Cl
• InChI: InChI=1S/C26H25Cl2FN4O3/c1-14(22-19(27)8-9-20(29)23(22)28)36-21-11-18(12-32-24(21)30)15-4-6-16(7-5-15)26(35)33-10-2-3-17(13-33)25(31)34/h4-9,11-12,14,17H,2-3,10,13H2,1H3,(H2,30,32)(H2,31,34)
• InChIKey: ZNGHFQWNCFEBJH-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 111.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.42
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]benzoyl]piperidine-3-carboxamide?

The IUPAC name of 1-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]benzoyl]piperidine-3-carboxamide (CID 58837263) is 1-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]benzoyl]piperidine-3-carboxamide.

What is the SMILES notation for 1-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]benzoyl]piperidine-3-carboxamide?

The canonical SMILES for 1-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]benzoyl]piperidine-3-carboxamide is CC(Oc1cc(-c2ccc(C(=O)N3CCCC(C(N)=O)C3)cc2)cnc1N)c1c(Cl)ccc(F)c1Cl.

What is the InChIKey of 1-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]benzoyl]piperidine-3-carboxamide?

The InChIKey is ZNGHFQWNCFEBJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25Cl2FN4O3/c1-14(22-19(27)8-9-20(29)23(22)28)36-21-11-18(12-32-24(21)30)15-4-6-16(7-5-15)26(35)33-10-2-3-17(13-33)25(31)34/h4-9,11-12,14,17H,2-3,10,13H2,1H3,(H2,30,32)(H2,31,34).

What are the key properties of 1-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]benzoyl]piperidine-3-carboxamide?

1-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]benzoyl]piperidine-3-carboxamide has a molecular weight of 531.42 g/mol, XLogP of 5.25, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]benzoyl]piperidine-3-carboxamide is sourced from PubChem (CID 58837263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).