N-[2-[[2-(4-chlorophenyl)-6-[4-(2,3,5,6-tetrafluoro-4-methylbenzoyl)piperazin-1-yl]pyrimidin-4-yl]amino]ethyl]acetamide

C26H25ClF4N6O2 — CID 22379005

About N-[2-[[2-(4-chlorophenyl)-6-[4-(2,3,5,6-tetrafluoro-4-methylbenzoyl)piperazin-1-yl]pyrimidin-4-yl]amino]ethyl]acetamide

N-[2-[[2-(4-chlorophenyl)-6-[4-(2,3,5,6-tetrafluoro-4-methylbenzoyl)piperazin-1-yl]pyrimidin-4-yl]amino]ethyl]acetamide (PubChem CID 22379005) has the molecular formula C26H25ClF4N6O2 and a molecular weight of 564.97 g/mol. Its IUPAC name is N-[2-[[2-(4-chlorophenyl)-6-[4-(2,3,5,6-tetrafluoro-4-methylbenzoyl)piperazin-1-yl]pyrimidin-4-yl]amino]ethyl]acetamide.

Molecular Properties

• Compound Name: N-[2-[[2-(4-chlorophenyl)-6-[4-(2,3,5,6-tetrafluoro-4-methylbenzoyl)piperazin-1-yl]pyrimidin-4-yl]amino]ethyl]acetamide
• PubChem CID: 22379005
• Molecular Formula: C26H25ClF4N6O2
• Molecular Weight: 564.97 g/mol
• Exact Mass: 564.17
• IUPAC Name: N-[2-[[2-(4-chlorophenyl)-6-[4-(2,3,5,6-tetrafluoro-4-methylbenzoyl)piperazin-1-yl]pyrimidin-4-yl]amino]ethyl]acetamide
• SMILES: CC(=O)NCCNc1cc(N2CCN(C(=O)c3c(F)c(F)c(C)c(F)c3F)CC2)nc(-c2ccc(Cl)cc2)n1
• InChI: InChI=1S/C26H25ClF4N6O2/c1-14-21(28)23(30)20(24(31)22(14)29)26(39)37-11-9-36(10-12-37)19-13-18(33-8-7-32-15(2)38)34-25(35-19)16-3-5-17(27)6-4-16/h3-6,13H,7-12H2,1-2H3,(H,32,38)(H,33,34,35)
• InChIKey: XGTJWVXHYZVIBR-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 90.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.97
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-(4-chlorophenyl)-6-[4-(2,3,5,6-tetrafluoro-4-methylbenzoyl)piperazin-1-yl]pyrimidin-4-yl]amino]ethyl]acetamide?

The IUPAC name of N-[2-[[2-(4-chlorophenyl)-6-[4-(2,3,5,6-tetrafluoro-4-methylbenzoyl)piperazin-1-yl]pyrimidin-4-yl]amino]ethyl]acetamide (CID 22379005) is N-[2-[[2-(4-chlorophenyl)-6-[4-(2,3,5,6-tetrafluoro-4-methylbenzoyl)piperazin-1-yl]pyrimidin-4-yl]amino]ethyl]acetamide.

What is the SMILES notation for N-[2-[[2-(4-chlorophenyl)-6-[4-(2,3,5,6-tetrafluoro-4-methylbenzoyl)piperazin-1-yl]pyrimidin-4-yl]amino]ethyl]acetamide?

The canonical SMILES for N-[2-[[2-(4-chlorophenyl)-6-[4-(2,3,5,6-tetrafluoro-4-methylbenzoyl)piperazin-1-yl]pyrimidin-4-yl]amino]ethyl]acetamide is CC(=O)NCCNc1cc(N2CCN(C(=O)c3c(F)c(F)c(C)c(F)c3F)CC2)nc(-c2ccc(Cl)cc2)n1.

What is the InChIKey of N-[2-[[2-(4-chlorophenyl)-6-[4-(2,3,5,6-tetrafluoro-4-methylbenzoyl)piperazin-1-yl]pyrimidin-4-yl]amino]ethyl]acetamide?

The InChIKey is XGTJWVXHYZVIBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClF4N6O2/c1-14-21(28)23(30)20(24(31)22(14)29)26(39)37-11-9-36(10-12-37)19-13-18(33-8-7-32-15(2)38)34-25(35-19)16-3-5-17(27)6-4-16/h3-6,13H,7-12H2,1-2H3,(H,32,38)(H,33,34,35).

What are the key properties of N-[2-[[2-(4-chlorophenyl)-6-[4-(2,3,5,6-tetrafluoro-4-methylbenzoyl)piperazin-1-yl]pyrimidin-4-yl]amino]ethyl]acetamide?

N-[2-[[2-(4-chlorophenyl)-6-[4-(2,3,5,6-tetrafluoro-4-methylbenzoyl)piperazin-1-yl]pyrimidin-4-yl]amino]ethyl]acetamide has a molecular weight of 564.97 g/mol, XLogP of 4.17, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[2-(4-chlorophenyl)-6-[4-(2,3,5,6-tetrafluoro-4-methylbenzoyl)piperazin-1-yl]pyrimidin-4-yl]amino]ethyl]acetamide is sourced from PubChem (CID 22379005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).