(E)-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-3-enyl]-3-[5-(trifluoromethoxy)-2-pyridinyl]prop-2-enamide

C21H18ClF4N3O4 — CID 138632706

About (E)-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-3-enyl]-3-[5-(trifluoromethoxy)-2-pyridinyl]prop-2-enamide

(E)-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-3-enyl]-3-[5-(trifluoromethoxy)-2-pyridinyl]prop-2-enamide (PubChem CID 138632706) has the molecular formula C21H18ClF4N3O4 and a molecular weight of 487.84 g/mol. Its IUPAC name is (E)-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-3-enyl]-3-[5-(trifluoromethoxy)-2-pyridinyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-3-enyl]-3-[5-(trifluoromethoxy)-2-pyridinyl]prop-2-enamide
• PubChem CID: 138632706
• Molecular Formula: C21H18ClF4N3O4
• Molecular Weight: 487.84 g/mol
• Exact Mass: 487.09
• IUPAC Name: (E)-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-3-enyl]-3-[5-(trifluoromethoxy)-2-pyridinyl]prop-2-enamide
• SMILES: C=C(CCNC(=O)/C=C/c1ccc(OC(F)(F)F)cn1)NC(=O)COc1ccc(Cl)c(F)c1
• InChI: InChI=1S/C21H18ClF4N3O4/c1-13(29-20(31)12-32-15-5-6-17(22)18(23)10-15)8-9-27-19(30)7-3-14-2-4-16(11-28-14)33-21(24,25)26/h2-7,10-11H,1,8-9,12H2,(H,27,30)(H,29,31)/b7-3+
• InChIKey: ZZXFTBVNICGHKR-XVNBXDOJSA-N
• XLogP: 4.00
• TPSA: 89.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.84
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	2
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)-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-3-enyl]-3-[5-(trifluoromethoxy)-2-pyridinyl]prop-2-enamide?

The IUPAC name of (E)-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-3-enyl]-3-[5-(trifluoromethoxy)-2-pyridinyl]prop-2-enamide (CID 138632706) is (E)-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-3-enyl]-3-[5-(trifluoromethoxy)-2-pyridinyl]prop-2-enamide.

What is the SMILES notation for (E)-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-3-enyl]-3-[5-(trifluoromethoxy)-2-pyridinyl]prop-2-enamide?

The canonical SMILES for (E)-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-3-enyl]-3-[5-(trifluoromethoxy)-2-pyridinyl]prop-2-enamide is C=C(CCNC(=O)/C=C/c1ccc(OC(F)(F)F)cn1)NC(=O)COc1ccc(Cl)c(F)c1.

What is the InChIKey of (E)-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-3-enyl]-3-[5-(trifluoromethoxy)-2-pyridinyl]prop-2-enamide?

The InChIKey is ZZXFTBVNICGHKR-XVNBXDOJSA-N. The full InChI is InChI=1S/C21H18ClF4N3O4/c1-13(29-20(31)12-32-15-5-6-17(22)18(23)10-15)8-9-27-19(30)7-3-14-2-4-16(11-28-14)33-21(24,25)26/h2-7,10-11H,1,8-9,12H2,(H,27,30)(H,29,31)/b7-3+.

What are the key properties of (E)-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-3-enyl]-3-[5-(trifluoromethoxy)-2-pyridinyl]prop-2-enamide?

(E)-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-3-enyl]-3-[5-(trifluoromethoxy)-2-pyridinyl]prop-2-enamide has a molecular weight of 487.84 g/mol, XLogP of 4.00, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-3-enyl]-3-[5-(trifluoromethoxy)-2-pyridinyl]prop-2-enamide is sourced from PubChem (CID 138632706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).