acetyl acetate;1-[6-(3-chloro-4-pyridinyl)-5-[5-(trifluoromethyl)-2-pyridinyl]pyrazin-2-yl]piperidin-4-amine;N-[1-[6-(3-chloro-4-pyridinyl)-5-[5-(trifluoromethyl)-2-pyridinyl]pyrazin-2-yl]piperidin-4-yl]acetamide

C46H44Cl2F6N12O4 — CID 160523929

About acetyl acetate;1-[6-(3-chloro-4-pyridinyl)-5-[5-(trifluoromethyl)-2-pyridinyl]pyrazin-2-yl]piperidin-4-amine;N-[1-[6-(3-chloro-4-pyridinyl)-5-[5-(trifluoromethyl)-2-pyridinyl]pyrazin-2-yl]piperidin-4-yl]acetamide

acetyl acetate;1-[6-(3-chloro-4-pyridinyl)-5-[5-(trifluoromethyl)-2-pyridinyl]pyrazin-2-yl]piperidin-4-amine;N-[1-[6-(3-chloro-4-pyridinyl)-5-[5-(trifluoromethyl)-2-pyridinyl]pyrazin-2-yl]piperidin-4-yl]acetamide (PubChem CID 160523929) has the molecular formula C46H44Cl2F6N12O4 and a molecular weight of 1013.83 g/mol. Its IUPAC name is acetyl acetate;1-[6-(3-chloro-4-pyridinyl)-5-[5-(trifluoromethyl)-2-pyridinyl]pyrazin-2-yl]piperidin-4-amine;N-[1-[6-(3-chloro-4-pyridinyl)-5-[5-(trifluoromethyl)-2-pyridinyl]pyrazin-2-yl]piperidin-4-yl]acetamide.

Molecular Properties

• Compound Name: acetyl acetate;1-[6-(3-chloro-4-pyridinyl)-5-[5-(trifluoromethyl)-2-pyridinyl]pyrazin-2-yl]piperidin-4-amine;N-[1-[6-(3-chloro-4-pyridinyl)-5-[5-(trifluoromethyl)-2-pyridinyl]pyrazin-2-yl]piperidin-4-yl]acetamide
• PubChem CID: 160523929
• Molecular Formula: C46H44Cl2F6N12O4
• Molecular Weight: 1013.83 g/mol
• Exact Mass: 1012.29
• IUPAC Name: acetyl acetate;1-[6-(3-chloro-4-pyridinyl)-5-[5-(trifluoromethyl)-2-pyridinyl]pyrazin-2-yl]piperidin-4-amine;N-[1-[6-(3-chloro-4-pyridinyl)-5-[5-(trifluoromethyl)-2-pyridinyl]pyrazin-2-yl]piperidin-4-yl]acetamide
• SMILES: CC(=O)NC1CCN(c2cnc(-c3ccc(C(F)(F)F)cn3)c(-c3ccncc3Cl)n2)CC1.CC(=O)OC(C)=O.NC1CCN(c2cnc(-c3ccc(C(F)(F)F)cn3)c(-c3ccncc3Cl)n2)CC1
• InChI: InChI=1S/C22H20ClF3N6O.C20H18ClF3N6.C4H6O3/c1-13(33)30-15-5-8-32(9-6-15)19-12-29-21(18-3-2-14(10-28-18)22(24,25)26)20(31-19)16-4-7-27-11-17(16)23;21-15-10-26-6-3-14(15)18-19(16-2-1-12(9-27-16)20(22,23)24)28-11-17(29-18)30-7-4-13(25)5-8-30;1-3(5)7-4(2)6/h2-4,7,10-12,15H,5-6,8-9H2,1H3,(H,30,33);1-3,6,9-11,13H,4-5,7-8,25H2;1-2H3
• InChIKey: QUQLIFLNRANJQQ-UHFFFAOYSA-N
• XLogP: 8.67
• TPSA: 208.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 7
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1013.83
LogP ≤ 5	8.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetyl acetate;1-[6-(3-chloro-4-pyridinyl)-5-[5-(trifluoromethyl)-2-pyridinyl]pyrazin-2-yl]piperidin-4-amine;N-[1-[6-(3-chloro-4-pyridinyl)-5-[5-(trifluoromethyl)-2-pyridinyl]pyrazin-2-yl]piperidin-4-yl]acetamide?

The IUPAC name of acetyl acetate;1-[6-(3-chloro-4-pyridinyl)-5-[5-(trifluoromethyl)-2-pyridinyl]pyrazin-2-yl]piperidin-4-amine;N-[1-[6-(3-chloro-4-pyridinyl)-5-[5-(trifluoromethyl)-2-pyridinyl]pyrazin-2-yl]piperidin-4-yl]acetamide (CID 160523929) is acetyl acetate;1-[6-(3-chloro-4-pyridinyl)-5-[5-(trifluoromethyl)-2-pyridinyl]pyrazin-2-yl]piperidin-4-amine;N-[1-[6-(3-chloro-4-pyridinyl)-5-[5-(trifluoromethyl)-2-pyridinyl]pyrazin-2-yl]piperidin-4-yl]acetamide.

What is the SMILES notation for acetyl acetate;1-[6-(3-chloro-4-pyridinyl)-5-[5-(trifluoromethyl)-2-pyridinyl]pyrazin-2-yl]piperidin-4-amine;N-[1-[6-(3-chloro-4-pyridinyl)-5-[5-(trifluoromethyl)-2-pyridinyl]pyrazin-2-yl]piperidin-4-yl]acetamide?

The canonical SMILES for acetyl acetate;1-[6-(3-chloro-4-pyridinyl)-5-[5-(trifluoromethyl)-2-pyridinyl]pyrazin-2-yl]piperidin-4-amine;N-[1-[6-(3-chloro-4-pyridinyl)-5-[5-(trifluoromethyl)-2-pyridinyl]pyrazin-2-yl]piperidin-4-yl]acetamide is CC(=O)NC1CCN(c2cnc(-c3ccc(C(F)(F)F)cn3)c(-c3ccncc3Cl)n2)CC1.CC(=O)OC(C)=O.NC1CCN(c2cnc(-c3ccc(C(F)(F)F)cn3)c(-c3ccncc3Cl)n2)CC1.

What is the InChIKey of acetyl acetate;1-[6-(3-chloro-4-pyridinyl)-5-[5-(trifluoromethyl)-2-pyridinyl]pyrazin-2-yl]piperidin-4-amine;N-[1-[6-(3-chloro-4-pyridinyl)-5-[5-(trifluoromethyl)-2-pyridinyl]pyrazin-2-yl]piperidin-4-yl]acetamide?

The InChIKey is QUQLIFLNRANJQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClF3N6O.C20H18ClF3N6.C4H6O3/c1-13(33)30-15-5-8-32(9-6-15)19-12-29-21(18-3-2-14(10-28-18)22(24,25)26)20(31-19)16-4-7-27-11-17(16)23;21-15-10-26-6-3-14(15)18-19(16-2-1-12(9-27-16)20(22,23)24)28-11-17(29-18)30-7-4-13(25)5-8-30;1-3(5)7-4(2)6/h2-4,7,10-12,15H,5-6,8-9H2,1H3,(H,30,33);1-3,6,9-11,13H,4-5,7-8,25H2;1-2H3.

What are the key properties of acetyl acetate;1-[6-(3-chloro-4-pyridinyl)-5-[5-(trifluoromethyl)-2-pyridinyl]pyrazin-2-yl]piperidin-4-amine;N-[1-[6-(3-chloro-4-pyridinyl)-5-[5-(trifluoromethyl)-2-pyridinyl]pyrazin-2-yl]piperidin-4-yl]acetamide?

acetyl acetate;1-[6-(3-chloro-4-pyridinyl)-5-[5-(trifluoromethyl)-2-pyridinyl]pyrazin-2-yl]piperidin-4-amine;N-[1-[6-(3-chloro-4-pyridinyl)-5-[5-(trifluoromethyl)-2-pyridinyl]pyrazin-2-yl]piperidin-4-yl]acetamide has a molecular weight of 1013.83 g/mol, XLogP of 8.67, 7 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for acetyl acetate;1-[6-(3-chloro-4-pyridinyl)-5-[5-(trifluoromethyl)-2-pyridinyl]pyrazin-2-yl]piperidin-4-amine;N-[1-[6-(3-chloro-4-pyridinyl)-5-[5-(trifluoromethyl)-2-pyridinyl]pyrazin-2-yl]piperidin-4-yl]acetamide is sourced from PubChem (CID 160523929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).