2-chloro-1-[(6S)-4-(4-chloro-3-methoxyphenyl)-2-fluoro-6-methylpiperazin-1-yl]ethanone;1-[(2S)-4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[4-chloro-3-pyridin-2-yl-5-(trifluoromethyl)pyrazol-1-yl]ethanone;1-[(2S)-4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[4-chloro-5-pyridin-2-yl-3-(trifluoromethyl)pyrazol-1-yl]ethanone;2-[4-chloro-5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine

C₆₉H₆₄Cl₇F₁₂N₁₅O₆ — CID 159185005

About 2-chloro-1-[(6S)-4-(4-chloro-3-methoxyphenyl)-2-fluoro-6-methylpiperazin-1-yl]ethanone;1-[(2S)-4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[4-chloro-3-pyridin-2-yl-5-(trifluoromethyl)pyrazol-1-yl]ethanone;1-[(2S)-4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[4-chloro-5-pyridin-2-yl-3-(trifluoromethyl)pyrazol-1-yl]ethanone;2-[4-chloro-5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine

2-chloro-1-[(6S)-4-(4-chloro-3-methoxyphenyl)-2-fluoro-6-methylpiperazin-1-yl]ethanone;1-[(2S)-4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[4-chloro-3-pyridin-2-yl-5-(trifluoromethyl)pyrazol-1-yl]ethanone;1-[(2S)-4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[4-chloro-5-pyridin-2-yl-3-(trifluoromethyl)pyrazol-1-yl]ethanone;2-[4-chloro-5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine (PubChem CID 159185005) has the molecular formula C₆₉H₆₄Cl₇F₁₂N₁₅O₆ and a molecular weight of 1675.52 g/mol. Its IUPAC name is 2-chloro-1-[(6S)-4-(4-chloro-3-methoxyphenyl)-2-fluoro-6-methylpiperazin-1-yl]ethanone;1-[(2S)-4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[4-chloro-3-pyridin-2-yl-5-(trifluoromethyl)pyrazol-1-yl]ethanone;1-[(2S)-4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[4-chloro-5-pyridin-2-yl-3-(trifluoromethyl)pyrazol-1-yl]ethanone;2-[4-chloro-5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine.

Molecular Properties

• Compound Name: 2-chloro-1-[(6S)-4-(4-chloro-3-methoxyphenyl)-2-fluoro-6-methylpiperazin-1-yl]ethanone;1-[(2S)-4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[4-chloro-3-pyridin-2-yl-5-(trifluoromethyl)pyrazol-1-yl]ethanone;1-[(2S)-4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[4-chloro-5-pyridin-2-yl-3-(trifluoromethyl)pyrazol-1-yl]ethanone;2-[4-chloro-5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine
• PubChem CID: 159185005
• Molecular Formula: C₆₉H₆₄Cl₇F₁₂N₁₅O₆
• Molecular Weight: 1675.52 g/mol
• Exact Mass: 1671.28
• IUPAC Name: 2-chloro-1-[(6S)-4-(4-chloro-3-methoxyphenyl)-2-fluoro-6-methylpiperazin-1-yl]ethanone;1-[(2S)-4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[4-chloro-3-pyridin-2-yl-5-(trifluoromethyl)pyrazol-1-yl]ethanone;1-[(2S)-4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[4-chloro-5-pyridin-2-yl-3-(trifluoromethyl)pyrazol-1-yl]ethanone;2-[4-chloro-5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine
• SMILES: COc1cc(N2CC(F)N(C(=O)CCl)[C@@H](C)C2)ccc1Cl.COc1cc(N2CCN(C(=O)Cn3nc(-c4ccccn4)c(Cl)c3C(F)(F)F)[C@@H](C)C2)c(F)cc1Cl.COc1cc(N2CCN(C(=O)Cn3nc(C(F)(F)F)c(Cl)c3-c3ccccn3)[C@@H](C)C2)c(F)cc1Cl.FC(F)(F)c1[nH]nc(-c2ccccn2)c1Cl
• InChI: InChI=1S/2C23H21Cl2F4N5O2.C14H17Cl2FN2O2.C9H5ClF3N3/c1-13-11-32(17-10-18(36-2)14(24)9-15(17)26)7-8-33(13)19(35)12-34-21(16-5-3-4-6-30-16)20(25)22(31-34)23(27,28)29;1-13-11-32(17-10-18(36-2)14(24)9-15(17)26)7-8-33(13)19(35)12-34-22(23(27,28)29)20(25)21(31-34)16-5-3-4-6-30-16;1-9-7-18(8-13(17)19(9)14(20)6-15)10-3-4-11(16)12(5-10)21-2;10-6-7(5-3-1-2-4-14-5)15-16-8(6)9(11,12)13/h2*3-6,9-10,13H,7-8,11-12H2,1-2H3;3-5,9,13H,6-8H2,1-2H3;1-4H,(H,15,16)/t2*13-;9-,13?;/m000./s1
• InChIKey: KNJJSQPAIHVUKF-VWEHORTQSA-N
• XLogP: 16.38
• TPSA: 201.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 14
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1675.52
LogP ≤ 5	16.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[(6S)-4-(4-chloro-3-methoxyphenyl)-2-fluoro-6-methylpiperazin-1-yl]ethanone;1-[(2S)-4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[4-chloro-3-pyridin-2-yl-5-(trifluoromethyl)pyrazol-1-yl]ethanone;1-[(2S)-4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[4-chloro-5-pyridin-2-yl-3-(trifluoromethyl)pyrazol-1-yl]ethanone;2-[4-chloro-5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine?

The IUPAC name of 2-chloro-1-[(6S)-4-(4-chloro-3-methoxyphenyl)-2-fluoro-6-methylpiperazin-1-yl]ethanone;1-[(2S)-4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[4-chloro-3-pyridin-2-yl-5-(trifluoromethyl)pyrazol-1-yl]ethanone;1-[(2S)-4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[4-chloro-5-pyridin-2-yl-3-(trifluoromethyl)pyrazol-1-yl]ethanone;2-[4-chloro-5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine (CID 159185005) is 2-chloro-1-[(6S)-4-(4-chloro-3-methoxyphenyl)-2-fluoro-6-methylpiperazin-1-yl]ethanone;1-[(2S)-4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[4-chloro-3-pyridin-2-yl-5-(trifluoromethyl)pyrazol-1-yl]ethanone;1-[(2S)-4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[4-chloro-5-pyridin-2-yl-3-(trifluoromethyl)pyrazol-1-yl]ethanone;2-[4-chloro-5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine.

What is the SMILES notation for 2-chloro-1-[(6S)-4-(4-chloro-3-methoxyphenyl)-2-fluoro-6-methylpiperazin-1-yl]ethanone;1-[(2S)-4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[4-chloro-3-pyridin-2-yl-5-(trifluoromethyl)pyrazol-1-yl]ethanone;1-[(2S)-4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[4-chloro-5-pyridin-2-yl-3-(trifluoromethyl)pyrazol-1-yl]ethanone;2-[4-chloro-5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine?

The canonical SMILES for 2-chloro-1-[(6S)-4-(4-chloro-3-methoxyphenyl)-2-fluoro-6-methylpiperazin-1-yl]ethanone;1-[(2S)-4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[4-chloro-3-pyridin-2-yl-5-(trifluoromethyl)pyrazol-1-yl]ethanone;1-[(2S)-4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[4-chloro-5-pyridin-2-yl-3-(trifluoromethyl)pyrazol-1-yl]ethanone;2-[4-chloro-5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine is COc1cc(N2CC(F)N(C(=O)CCl)[C@@H](C)C2)ccc1Cl.COc1cc(N2CCN(C(=O)Cn3nc(-c4ccccn4)c(Cl)c3C(F)(F)F)[C@@H](C)C2)c(F)cc1Cl.COc1cc(N2CCN(C(=O)Cn3nc(C(F)(F)F)c(Cl)c3-c3ccccn3)[C@@H](C)C2)c(F)cc1Cl.FC(F)(F)c1[nH]nc(-c2ccccn2)c1Cl.

What is the InChIKey of 2-chloro-1-[(6S)-4-(4-chloro-3-methoxyphenyl)-2-fluoro-6-methylpiperazin-1-yl]ethanone;1-[(2S)-4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[4-chloro-3-pyridin-2-yl-5-(trifluoromethyl)pyrazol-1-yl]ethanone;1-[(2S)-4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[4-chloro-5-pyridin-2-yl-3-(trifluoromethyl)pyrazol-1-yl]ethanone;2-[4-chloro-5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine?

The InChIKey is KNJJSQPAIHVUKF-VWEHORTQSA-N. The full InChI is InChI=1S/2C23H21Cl2F4N5O2.C14H17Cl2FN2O2.C9H5ClF3N3/c1-13-11-32(17-10-18(36-2)14(24)9-15(17)26)7-8-33(13)19(35)12-34-21(16-5-3-4-6-30-16)20(25)22(31-34)23(27,28)29;1-13-11-32(17-10-18(36-2)14(24)9-15(17)26)7-8-33(13)19(35)12-34-22(23(27,28)29)20(25)21(31-34)16-5-3-4-6-30-16;1-9-7-18(8-13(17)19(9)14(20)6-15)10-3-4-11(16)12(5-10)21-2;10-6-7(5-3-1-2-4-14-5)15-16-8(6)9(11,12)13/h2*3-6,9-10,13H,7-8,11-12H2,1-2H3;3-5,9,13H,6-8H2,1-2H3;1-4H,(H,15,16)/t2*13-;9-,13?;/m000./s1.

What are the key properties of 2-chloro-1-[(6S)-4-(4-chloro-3-methoxyphenyl)-2-fluoro-6-methylpiperazin-1-yl]ethanone;1-[(2S)-4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[4-chloro-3-pyridin-2-yl-5-(trifluoromethyl)pyrazol-1-yl]ethanone;1-[(2S)-4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[4-chloro-5-pyridin-2-yl-3-(trifluoromethyl)pyrazol-1-yl]ethanone;2-[4-chloro-5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine?

2-chloro-1-[(6S)-4-(4-chloro-3-methoxyphenyl)-2-fluoro-6-methylpiperazin-1-yl]ethanone;1-[(2S)-4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[4-chloro-3-pyridin-2-yl-5-(trifluoromethyl)pyrazol-1-yl]ethanone;1-[(2S)-4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[4-chloro-5-pyridin-2-yl-3-(trifluoromethyl)pyrazol-1-yl]ethanone;2-[4-chloro-5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine has a molecular weight of 1675.52 g/mol, XLogP of 16.38, 14 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-1-[(6S)-4-(4-chloro-3-methoxyphenyl)-2-fluoro-6-methylpiperazin-1-yl]ethanone;1-[(2S)-4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[4-chloro-3-pyridin-2-yl-5-(trifluoromethyl)pyrazol-1-yl]ethanone;1-[(2S)-4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[4-chloro-5-pyridin-2-yl-3-(trifluoromethyl)pyrazol-1-yl]ethanone;2-[4-chloro-5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine is sourced from PubChem (CID 159185005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159185005 — identifiers, structure, computed properties (public domain)

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