Bis(5-chloro-2-(2-fluoro-4-pyridinyl)-4-[2-methyl-5-(trifluoromethyl)piperazin-1-yl]-1H-pyrimidin-6-one);5-chloro-2-(2-fluoro-4-pyridinyl)-4-[(2S,5R)-2-methyl-5-(trifluoromethyl)piperazin-1-yl]-1H-pyrimidin-6-one

C₄₅H₄₂Cl₃F₁₂N₁₅O₃ — CID 158854766

About Bis(5-chloro-2-(2-fluoro-4-pyridinyl)-4-[2-methyl-5-(trifluoromethyl)piperazin-1-yl]-1H-pyrimidin-6-one);5-chloro-2-(2-fluoro-4-pyridinyl)-4-[(2S,5R)-2-methyl-5-(trifluoromethyl)piperazin-1-yl]-1H-pyrimidin-6-one

Bis(5-chloro-2-(2-fluoro-4-pyridinyl)-4-[2-methyl-5-(trifluoromethyl)piperazin-1-yl]-1H-pyrimidin-6-one);5-chloro-2-(2-fluoro-4-pyridinyl)-4-[(2S,5R)-2-methyl-5-(trifluoromethyl)piperazin-1-yl]-1H-pyrimidin-6-one (PubChem CID 158854766) has the molecular formula C₄₅H₄₂Cl₃F₁₂N₁₅O₃ and a molecular weight of 1175.27 g/mol. Its IUPAC name is bis(5-chloro-2-(2-fluoro-4-pyridinyl)-4-[2-methyl-5-(trifluoromethyl)piperazin-1-yl]-1H-pyrimidin-6-one);5-chloro-2-(2-fluoro-4-pyridinyl)-4-[(2S,5R)-2-methyl-5-(trifluoromethyl)piperazin-1-yl]-1H-pyrimidin-6-one.

Molecular Properties

• Compound Name: Bis(5-chloro-2-(2-fluoro-4-pyridinyl)-4-[2-methyl-5-(trifluoromethyl)piperazin-1-yl]-1H-pyrimidin-6-one);5-chloro-2-(2-fluoro-4-pyridinyl)-4-[(2S,5R)-2-methyl-5-(trifluoromethyl)piperazin-1-yl]-1H-pyrimidin-6-one
• PubChem CID: 158854766
• Molecular Formula: C₄₅H₄₂Cl₃F₁₂N₁₅O₃
• Molecular Weight: 1175.27 g/mol
• Exact Mass: 1173.25
• IUPAC Name: bis(5-chloro-2-(2-fluoro-4-pyridinyl)-4-[2-methyl-5-(trifluoromethyl)piperazin-1-yl]-1H-pyrimidin-6-one);5-chloro-2-(2-fluoro-4-pyridinyl)-4-[(2S,5R)-2-methyl-5-(trifluoromethyl)piperazin-1-yl]-1H-pyrimidin-6-one
• SMILES: CC1CNC(C(F)(F)F)CN1c1nc(-c2ccnc(F)c2)[nH]c(=O)c1Cl.CC1CNC(C(F)(F)F)CN1c1nc(-c2ccnc(F)c2)[nH]c(=O)c1Cl.C[C@H]1CN[C@@H](C(F)(F)F)CN1c1nc(-c2ccnc(F)c2)[nH]c(=O)c1Cl
• InChI: InChI=1S/3C15H14ClF4N5O/c3*1-7-5-22-9(15(18,19)20)6-25(7)13-11(16)14(26)24-12(23-13)8-2-3-21-10(17)4-8/h3*2-4,7,9,22H,5-6H2,1H3,(H,23,24,26)/t7-,9+;;/m0../s1
• InChIKey: IZXDVOWFMODLMC-CJGWJYNLSA-N
• XLogP: 7.06
• TPSA: 221.73 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 6
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1175.27
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Bis(5-chloro-2-(2-fluoro-4-pyridinyl)-4-[2-methyl-5-(trifluoromethyl)piperazin-1-yl]-1H-pyrimidin-6-one);5-chloro-2-(2-fluoro-4-pyridinyl)-4-[(2S,5R)-2-methyl-5-(trifluoromethyl)piperazin-1-yl]-1H-pyrimidin-6-one?

The IUPAC name of Bis(5-chloro-2-(2-fluoro-4-pyridinyl)-4-[2-methyl-5-(trifluoromethyl)piperazin-1-yl]-1H-pyrimidin-6-one);5-chloro-2-(2-fluoro-4-pyridinyl)-4-[(2S,5R)-2-methyl-5-(trifluoromethyl)piperazin-1-yl]-1H-pyrimidin-6-one (CID 158854766) is bis(5-chloro-2-(2-fluoro-4-pyridinyl)-4-[2-methyl-5-(trifluoromethyl)piperazin-1-yl]-1H-pyrimidin-6-one);5-chloro-2-(2-fluoro-4-pyridinyl)-4-[(2S,5R)-2-methyl-5-(trifluoromethyl)piperazin-1-yl]-1H-pyrimidin-6-one.

What is the SMILES notation for Bis(5-chloro-2-(2-fluoro-4-pyridinyl)-4-[2-methyl-5-(trifluoromethyl)piperazin-1-yl]-1H-pyrimidin-6-one);5-chloro-2-(2-fluoro-4-pyridinyl)-4-[(2S,5R)-2-methyl-5-(trifluoromethyl)piperazin-1-yl]-1H-pyrimidin-6-one?

The canonical SMILES for Bis(5-chloro-2-(2-fluoro-4-pyridinyl)-4-[2-methyl-5-(trifluoromethyl)piperazin-1-yl]-1H-pyrimidin-6-one);5-chloro-2-(2-fluoro-4-pyridinyl)-4-[(2S,5R)-2-methyl-5-(trifluoromethyl)piperazin-1-yl]-1H-pyrimidin-6-one is CC1CNC(C(F)(F)F)CN1c1nc(-c2ccnc(F)c2)[nH]c(=O)c1Cl.CC1CNC(C(F)(F)F)CN1c1nc(-c2ccnc(F)c2)[nH]c(=O)c1Cl.C[C@H]1CN[C@@H](C(F)(F)F)CN1c1nc(-c2ccnc(F)c2)[nH]c(=O)c1Cl.

What is the InChIKey of Bis(5-chloro-2-(2-fluoro-4-pyridinyl)-4-[2-methyl-5-(trifluoromethyl)piperazin-1-yl]-1H-pyrimidin-6-one);5-chloro-2-(2-fluoro-4-pyridinyl)-4-[(2S,5R)-2-methyl-5-(trifluoromethyl)piperazin-1-yl]-1H-pyrimidin-6-one?

The InChIKey is IZXDVOWFMODLMC-CJGWJYNLSA-N. The full InChI is InChI=1S/3C15H14ClF4N5O/c3*1-7-5-22-9(15(18,19)20)6-25(7)13-11(16)14(26)24-12(23-13)8-2-3-21-10(17)4-8/h3*2-4,7,9,22H,5-6H2,1H3,(H,23,24,26)/t7-,9+;;/m0../s1.

What are the key properties of Bis(5-chloro-2-(2-fluoro-4-pyridinyl)-4-[2-methyl-5-(trifluoromethyl)piperazin-1-yl]-1H-pyrimidin-6-one);5-chloro-2-(2-fluoro-4-pyridinyl)-4-[(2S,5R)-2-methyl-5-(trifluoromethyl)piperazin-1-yl]-1H-pyrimidin-6-one?

Bis(5-chloro-2-(2-fluoro-4-pyridinyl)-4-[2-methyl-5-(trifluoromethyl)piperazin-1-yl]-1H-pyrimidin-6-one);5-chloro-2-(2-fluoro-4-pyridinyl)-4-[(2S,5R)-2-methyl-5-(trifluoromethyl)piperazin-1-yl]-1H-pyrimidin-6-one has a molecular weight of 1175.27 g/mol, XLogP of 7.06, 6 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for Bis(5-chloro-2-(2-fluoro-4-pyridinyl)-4-[2-methyl-5-(trifluoromethyl)piperazin-1-yl]-1H-pyrimidin-6-one);5-chloro-2-(2-fluoro-4-pyridinyl)-4-[(2S,5R)-2-methyl-5-(trifluoromethyl)piperazin-1-yl]-1H-pyrimidin-6-one is sourced from PubChem (CID 158854766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158854766 — identifiers, structure, computed properties (public domain)

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