5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-methoxy-N-methylpyridine-3-carboxamide

C₂₆H₃₄Cl₂FN₅O₂ — CID 59427514

About 5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-methoxy-N-methylpyridine-3-carboxamide

5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-methoxy-N-methylpyridine-3-carboxamide (PubChem CID 59427514) has the molecular formula C₂₆H₃₄Cl₂FN₅O₂ and a molecular weight of 538.50 g/mol. Its IUPAC name is 5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-methoxy-N-methylpyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-methoxy-N-methylpyridine-3-carboxamide
• PubChem CID: 59427514
• Molecular Formula: C₂₆H₃₄Cl₂FN₅O₂
• Molecular Weight: 538.50 g/mol
• Exact Mass: 537.21
• IUPAC Name: 5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-methoxy-N-methylpyridine-3-carboxamide
• SMILES: CC[C@H]1CN(c2ncc(C(=O)N(C)OC)cc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2F)CC1
• InChI: InChI=1S/C26H34Cl2FN5O2/c1-4-21-17-33(25-23(28)13-19(15-30-25)26(35)31(2)36-3)11-12-34(21)22-7-9-32(10-8-22)16-18-5-6-20(27)14-24(18)29/h5-6,13-15,21-22H,4,7-12,16-17H2,1-3H3/t21-/m0/s1
• InChIKey: AVVXUXVOSBKKNA-NRFANRHFSA-N
• XLogP: 4.73
• TPSA: 52.15 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.50
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-methoxy-N-methylpyridine-3-carboxamide?

The IUPAC name of 5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-methoxy-N-methylpyridine-3-carboxamide (CID 59427514) is 5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-methoxy-N-methylpyridine-3-carboxamide.

What is the SMILES notation for 5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-methoxy-N-methylpyridine-3-carboxamide?

The canonical SMILES for 5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-methoxy-N-methylpyridine-3-carboxamide is CC[C@H]1CN(c2ncc(C(=O)N(C)OC)cc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2F)CC1.

What is the InChIKey of 5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-methoxy-N-methylpyridine-3-carboxamide?

The InChIKey is AVVXUXVOSBKKNA-NRFANRHFSA-N. The full InChI is InChI=1S/C26H34Cl2FN5O2/c1-4-21-17-33(25-23(28)13-19(15-30-25)26(35)31(2)36-3)11-12-34(21)22-7-9-32(10-8-22)16-18-5-6-20(27)14-24(18)29/h5-6,13-15,21-22H,4,7-12,16-17H2,1-3H3/t21-/m0/s1.

What are the key properties of 5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-methoxy-N-methylpyridine-3-carboxamide?

5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-methoxy-N-methylpyridine-3-carboxamide has a molecular weight of 538.50 g/mol, XLogP of 4.73, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-methoxy-N-methylpyridine-3-carboxamide is sourced from PubChem (CID 59427514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 59427514 — identifiers, structure, computed properties (public domain)

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