bis(2,2,2-trifluoroacetic acid);2,2,2-trifluoro-1-[6-(4-morpholin-4-ylanilino)-3-pyridinyl]ethanone

C21H18F9N3O6 — CID 171930495

About bis(2,2,2-trifluoroacetic acid);2,2,2-trifluoro-1-[6-(4-morpholin-4-ylanilino)-3-pyridinyl]ethanone

bis(2,2,2-trifluoroacetic acid);2,2,2-trifluoro-1-[6-(4-morpholin-4-ylanilino)-3-pyridinyl]ethanone (PubChem CID 171930495) has the molecular formula C21H18F9N3O6 and a molecular weight of 579.37 g/mol. Its IUPAC name is bis(2,2,2-trifluoroacetic acid);2,2,2-trifluoro-1-[6-(4-morpholin-4-ylanilino)-3-pyridinyl]ethanone.

Molecular Properties

• Compound Name: bis(2,2,2-trifluoroacetic acid);2,2,2-trifluoro-1-[6-(4-morpholin-4-ylanilino)-3-pyridinyl]ethanone
• PubChem CID: 171930495
• Molecular Formula: C21H18F9N3O6
• Molecular Weight: 579.37 g/mol
• Exact Mass: 579.11
• IUPAC Name: bis(2,2,2-trifluoroacetic acid);2,2,2-trifluoro-1-[6-(4-morpholin-4-ylanilino)-3-pyridinyl]ethanone
• SMILES: O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(c1ccc(Nc2ccc(N3CCOCC3)cc2)nc1)C(F)(F)F
• InChI: InChI=1S/C17H16F3N3O2.2C2HF3O2/c18-17(19,20)16(24)12-1-6-15(21-11-12)22-13-2-4-14(5-3-13)23-7-9-25-10-8-23;2*3-2(4,5)1(6)7/h1-6,11H,7-10H2,(H,21,22);2*(H,6,7)
• InChIKey: GEUOIKNZNYWUDR-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 129.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.37
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(2,2,2-trifluoroacetic acid);2,2,2-trifluoro-1-[6-(4-morpholin-4-ylanilino)-3-pyridinyl]ethanone?

The IUPAC name of bis(2,2,2-trifluoroacetic acid);2,2,2-trifluoro-1-[6-(4-morpholin-4-ylanilino)-3-pyridinyl]ethanone (CID 171930495) is bis(2,2,2-trifluoroacetic acid);2,2,2-trifluoro-1-[6-(4-morpholin-4-ylanilino)-3-pyridinyl]ethanone.

What is the SMILES notation for bis(2,2,2-trifluoroacetic acid);2,2,2-trifluoro-1-[6-(4-morpholin-4-ylanilino)-3-pyridinyl]ethanone?

The canonical SMILES for bis(2,2,2-trifluoroacetic acid);2,2,2-trifluoro-1-[6-(4-morpholin-4-ylanilino)-3-pyridinyl]ethanone is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(c1ccc(Nc2ccc(N3CCOCC3)cc2)nc1)C(F)(F)F.

What is the InChIKey of bis(2,2,2-trifluoroacetic acid);2,2,2-trifluoro-1-[6-(4-morpholin-4-ylanilino)-3-pyridinyl]ethanone?

The InChIKey is GEUOIKNZNYWUDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N3O2.2C2HF3O2/c18-17(19,20)16(24)12-1-6-15(21-11-12)22-13-2-4-14(5-3-13)23-7-9-25-10-8-23;2*3-2(4,5)1(6)7/h1-6,11H,7-10H2,(H,21,22);2*(H,6,7).

What are the key properties of bis(2,2,2-trifluoroacetic acid);2,2,2-trifluoro-1-[6-(4-morpholin-4-ylanilino)-3-pyridinyl]ethanone?

bis(2,2,2-trifluoroacetic acid);2,2,2-trifluoro-1-[6-(4-morpholin-4-ylanilino)-3-pyridinyl]ethanone has a molecular weight of 579.37 g/mol, XLogP of 4.67, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2,2,2-trifluoroacetic acid);2,2,2-trifluoro-1-[6-(4-morpholin-4-ylanilino)-3-pyridinyl]ethanone is sourced from PubChem (CID 171930495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).