N-[2-chloro-6-fluoro-4-[2-hydroxy-3-(3-piperazin-1-yl-1,2-oxazol-5-yl)phenyl]phenyl]acetamide;2,2,2-trifluoroacetic acid

C23H21ClF4N4O5 — CID 175832282

About N-[2-chloro-6-fluoro-4-[2-hydroxy-3-(3-piperazin-1-yl-1,2-oxazol-5-yl)phenyl]phenyl]acetamide;2,2,2-trifluoroacetic acid

N-[2-chloro-6-fluoro-4-[2-hydroxy-3-(3-piperazin-1-yl-1,2-oxazol-5-yl)phenyl]phenyl]acetamide;2,2,2-trifluoroacetic acid (PubChem CID 175832282) has the molecular formula C23H21ClF4N4O5 and a molecular weight of 544.89 g/mol. Its IUPAC name is N-[2-chloro-6-fluoro-4-[2-hydroxy-3-(3-piperazin-1-yl-1,2-oxazol-5-yl)phenyl]phenyl]acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[2-chloro-6-fluoro-4-[2-hydroxy-3-(3-piperazin-1-yl-1,2-oxazol-5-yl)phenyl]phenyl]acetamide;2,2,2-trifluoroacetic acid
• PubChem CID: 175832282
• Molecular Formula: C23H21ClF4N4O5
• Molecular Weight: 544.89 g/mol
• Exact Mass: 544.11
• IUPAC Name: N-[2-chloro-6-fluoro-4-[2-hydroxy-3-(3-piperazin-1-yl-1,2-oxazol-5-yl)phenyl]phenyl]acetamide;2,2,2-trifluoroacetic acid
• SMILES: CC(=O)Nc1c(F)cc(-c2cccc(-c3cc(N4CCNCC4)no3)c2O)cc1Cl.O=C(O)C(F)(F)F
• InChI: InChI=1S/C21H20ClFN4O3.C2HF3O2/c1-12(28)25-20-16(22)9-13(10-17(20)23)14-3-2-4-15(21(14)29)18-11-19(26-30-18)27-7-5-24-6-8-27;3-2(4,5)1(6)7/h2-4,9-11,24,29H,5-8H2,1H3,(H,25,28);(H,6,7)
• InChIKey: OCPMRKLFVBFXJF-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 127.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.89
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-6-fluoro-4-[2-hydroxy-3-(3-piperazin-1-yl-1,2-oxazol-5-yl)phenyl]phenyl]acetamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[2-chloro-6-fluoro-4-[2-hydroxy-3-(3-piperazin-1-yl-1,2-oxazol-5-yl)phenyl]phenyl]acetamide;2,2,2-trifluoroacetic acid (CID 175832282) is N-[2-chloro-6-fluoro-4-[2-hydroxy-3-(3-piperazin-1-yl-1,2-oxazol-5-yl)phenyl]phenyl]acetamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-[2-chloro-6-fluoro-4-[2-hydroxy-3-(3-piperazin-1-yl-1,2-oxazol-5-yl)phenyl]phenyl]acetamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-[2-chloro-6-fluoro-4-[2-hydroxy-3-(3-piperazin-1-yl-1,2-oxazol-5-yl)phenyl]phenyl]acetamide;2,2,2-trifluoroacetic acid is CC(=O)Nc1c(F)cc(-c2cccc(-c3cc(N4CCNCC4)no3)c2O)cc1Cl.O=C(O)C(F)(F)F.

What is the InChIKey of N-[2-chloro-6-fluoro-4-[2-hydroxy-3-(3-piperazin-1-yl-1,2-oxazol-5-yl)phenyl]phenyl]acetamide;2,2,2-trifluoroacetic acid?

The InChIKey is OCPMRKLFVBFXJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClFN4O3.C2HF3O2/c1-12(28)25-20-16(22)9-13(10-17(20)23)14-3-2-4-15(21(14)29)18-11-19(26-30-18)27-7-5-24-6-8-27;3-2(4,5)1(6)7/h2-4,9-11,24,29H,5-8H2,1H3,(H,25,28);(H,6,7).

What are the key properties of N-[2-chloro-6-fluoro-4-[2-hydroxy-3-(3-piperazin-1-yl-1,2-oxazol-5-yl)phenyl]phenyl]acetamide;2,2,2-trifluoroacetic acid?

N-[2-chloro-6-fluoro-4-[2-hydroxy-3-(3-piperazin-1-yl-1,2-oxazol-5-yl)phenyl]phenyl]acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 544.89 g/mol, XLogP of 4.51, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-chloro-6-fluoro-4-[2-hydroxy-3-(3-piperazin-1-yl-1,2-oxazol-5-yl)phenyl]phenyl]acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175832282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).