(E)-3-[[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]amino]-4-hydroxy-N-methyl-2-[1-(methylamino)ethyl]but-2-enamide

C₂₁H₂₄F₄N₄O₂ — CID 156852758

About (E)-3-[[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]amino]-4-hydroxy-N-methyl-2-[1-(methylamino)ethyl]but-2-enamide

(E)-3-[[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]amino]-4-hydroxy-N-methyl-2-[1-(methylamino)ethyl]but-2-enamide (PubChem CID 156852758) has the molecular formula C₂₁H₂₄F₄N₄O₂ and a molecular weight of 440.44 g/mol. Its IUPAC name is (E)-3-[[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]amino]-4-hydroxy-N-methyl-2-[1-(methylamino)ethyl]but-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]amino]-4-hydroxy-N-methyl-2-[1-(methylamino)ethyl]but-2-enamide
• PubChem CID: 156852758
• Molecular Formula: C₂₁H₂₄F₄N₄O₂
• Molecular Weight: 440.44 g/mol
• Exact Mass: 440.18
• IUPAC Name: (E)-3-[[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]amino]-4-hydroxy-N-methyl-2-[1-(methylamino)ethyl]but-2-enamide
• SMILES: CNC(=O)/C(=C(\CO)Nc1cc(Cc2cc(F)cc(C(F)(F)F)c2)ccn1)C(C)NC
• InChI: InChI=1S/C21H24F4N4O2/c1-12(26-2)19(20(31)27-3)17(11-30)29-18-9-13(4-5-28-18)6-14-7-15(21(23,24)25)10-16(22)8-14/h4-5,7-10,12,26,30H,6,11H2,1-3H3,(H,27,31)(H,28,29)/b19-17+
• InChIKey: CNDBEZTZXPRBCE-HTXNQAPBSA-N
• XLogP: 2.84
• TPSA: 86.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.44
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]amino]-4-hydroxy-N-methyl-2-[1-(methylamino)ethyl]but-2-enamide?

The IUPAC name of (E)-3-[[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]amino]-4-hydroxy-N-methyl-2-[1-(methylamino)ethyl]but-2-enamide (CID 156852758) is (E)-3-[[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]amino]-4-hydroxy-N-methyl-2-[1-(methylamino)ethyl]but-2-enamide.

What is the SMILES notation for (E)-3-[[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]amino]-4-hydroxy-N-methyl-2-[1-(methylamino)ethyl]but-2-enamide?

The canonical SMILES for (E)-3-[[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]amino]-4-hydroxy-N-methyl-2-[1-(methylamino)ethyl]but-2-enamide is CNC(=O)/C(=C(\CO)Nc1cc(Cc2cc(F)cc(C(F)(F)F)c2)ccn1)C(C)NC.

What is the InChIKey of (E)-3-[[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]amino]-4-hydroxy-N-methyl-2-[1-(methylamino)ethyl]but-2-enamide?

The InChIKey is CNDBEZTZXPRBCE-HTXNQAPBSA-N. The full InChI is InChI=1S/C21H24F4N4O2/c1-12(26-2)19(20(31)27-3)17(11-30)29-18-9-13(4-5-28-18)6-14-7-15(21(23,24)25)10-16(22)8-14/h4-5,7-10,12,26,30H,6,11H2,1-3H3,(H,27,31)(H,28,29)/b19-17+.

What are the key properties of (E)-3-[[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]amino]-4-hydroxy-N-methyl-2-[1-(methylamino)ethyl]but-2-enamide?

(E)-3-[[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]amino]-4-hydroxy-N-methyl-2-[1-(methylamino)ethyl]but-2-enamide has a molecular weight of 440.44 g/mol, XLogP of 2.84, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]amino]-4-hydroxy-N-methyl-2-[1-(methylamino)ethyl]but-2-enamide is sourced from PubChem (CID 156852758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156852758 — identifiers, structure, computed properties (public domain)

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