1-[4-[3-isocyano-7-methoxy-4-[4-(trifluoromethyl)anilino]quinolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one

C26H23F3N4O3 — CID 155636874

About 1-[4-[3-isocyano-7-methoxy-4-[4-(trifluoromethyl)anilino]quinolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one

1-[4-[3-isocyano-7-methoxy-4-[4-(trifluoromethyl)anilino]quinolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one (PubChem CID 155636874) has the molecular formula C26H23F3N4O3 and a molecular weight of 496.49 g/mol. Its IUPAC name is 1-[4-[3-isocyano-7-methoxy-4-[4-(trifluoromethyl)anilino]quinolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[3-isocyano-7-methoxy-4-[4-(trifluoromethyl)anilino]quinolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
• PubChem CID: 155636874
• Molecular Formula: C26H23F3N4O3
• Molecular Weight: 496.49 g/mol
• Exact Mass: 496.17
• IUPAC Name: 1-[4-[3-isocyano-7-methoxy-4-[4-(trifluoromethyl)anilino]quinolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
• SMILES: [C-]#[N+]c1cnc2cc(OC)c(OC3CCN(C(=O)C=C)CC3)cc2c1Nc1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C26H23F3N4O3/c1-4-24(34)33-11-9-18(10-12-33)36-23-13-19-20(14-22(23)35-3)31-15-21(30-2)25(19)32-17-7-5-16(6-8-17)26(27,28)29/h4-8,13-15,18H,1,9-12H2,3H3,(H,31,32)
• InChIKey: XHWQKOJWXFPTIL-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 68.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.49
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-isocyano-7-methoxy-4-[4-(trifluoromethyl)anilino]quinolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[3-isocyano-7-methoxy-4-[4-(trifluoromethyl)anilino]quinolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one (CID 155636874) is 1-[4-[3-isocyano-7-methoxy-4-[4-(trifluoromethyl)anilino]quinolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[4-[3-isocyano-7-methoxy-4-[4-(trifluoromethyl)anilino]quinolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[4-[3-isocyano-7-methoxy-4-[4-(trifluoromethyl)anilino]quinolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one is [C-]#[N+]c1cnc2cc(OC)c(OC3CCN(C(=O)C=C)CC3)cc2c1Nc1ccc(C(F)(F)F)cc1.

What is the InChIKey of 1-[4-[3-isocyano-7-methoxy-4-[4-(trifluoromethyl)anilino]quinolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one?

The InChIKey is XHWQKOJWXFPTIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N4O3/c1-4-24(34)33-11-9-18(10-12-33)36-23-13-19-20(14-22(23)35-3)31-15-21(30-2)25(19)32-17-7-5-16(6-8-17)26(27,28)29/h4-8,13-15,18H,1,9-12H2,3H3,(H,31,32).

What are the key properties of 1-[4-[3-isocyano-7-methoxy-4-[4-(trifluoromethyl)anilino]quinolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one?

1-[4-[3-isocyano-7-methoxy-4-[4-(trifluoromethyl)anilino]quinolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one has a molecular weight of 496.49 g/mol, XLogP of 6.11, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[3-isocyano-7-methoxy-4-[4-(trifluoromethyl)anilino]quinolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 155636874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).