ethyl 5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyridine-3-carboximidate

C26H34Cl2FN5O — CID 59427753

About ethyl 5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyridine-3-carboximidate

ethyl 5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyridine-3-carboximidate (PubChem CID 59427753) has the molecular formula C26H34Cl2FN5O and a molecular weight of 522.50 g/mol. Its IUPAC name is ethyl 5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyridine-3-carboximidate.

Molecular Properties

• Compound Name: ethyl 5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyridine-3-carboximidate
• PubChem CID: 59427753
• Molecular Formula: C26H34Cl2FN5O
• Molecular Weight: 522.50 g/mol
• Exact Mass: 521.21
• IUPAC Name: ethyl 5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyridine-3-carboximidate
• SMILES: [H]/N=C(\OCC)c1cnc(N2CCN(C3CCN(Cc4ccc(Cl)cc4F)CC3)[C@@H](CC)C2)c(Cl)c1
• InChI: InChI=1S/C26H34Cl2FN5O/c1-3-21-17-33(26-23(28)13-19(15-31-26)25(30)35-4-2)11-12-34(21)22-7-9-32(10-8-22)16-18-5-6-20(27)14-24(18)29/h5-6,13-15,21-22,30H,3-4,7-12,16-17H2,1-2H3/b30-25-/t21-/m0/s1
• InChIKey: HUOBOWSKKNDLCY-HVDXQADKSA-N
• XLogP: 5.45
• TPSA: 55.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.50
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyridine-3-carboximidate?

The IUPAC name of ethyl 5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyridine-3-carboximidate (CID 59427753) is ethyl 5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyridine-3-carboximidate.

What is the SMILES notation for ethyl 5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyridine-3-carboximidate?

The canonical SMILES for ethyl 5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyridine-3-carboximidate is [H]/N=C(\OCC)c1cnc(N2CCN(C3CCN(Cc4ccc(Cl)cc4F)CC3)[C@@H](CC)C2)c(Cl)c1.

What is the InChIKey of ethyl 5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyridine-3-carboximidate?

The InChIKey is HUOBOWSKKNDLCY-HVDXQADKSA-N. The full InChI is InChI=1S/C26H34Cl2FN5O/c1-3-21-17-33(26-23(28)13-19(15-31-26)25(30)35-4-2)11-12-34(21)22-7-9-32(10-8-22)16-18-5-6-20(27)14-24(18)29/h5-6,13-15,21-22,30H,3-4,7-12,16-17H2,1-2H3/b30-25-/t21-/m0/s1.

What are the key properties of ethyl 5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyridine-3-carboximidate?

ethyl 5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyridine-3-carboximidate has a molecular weight of 522.50 g/mol, XLogP of 5.45, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyridine-3-carboximidate is sourced from PubChem (CID 59427753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).