(E)-N-[4-[1-[2-(5-methyl-1,3,4-oxadiazol-2-yl)acetyl]piperidin-4-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide

C26H25F3N4O4 — CID 171681656

About (E)-N-[4-[1-[2-(5-methyl-1,3,4-oxadiazol-2-yl)acetyl]piperidin-4-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide

(E)-N-[4-[1-[2-(5-methyl-1,3,4-oxadiazol-2-yl)acetyl]piperidin-4-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide (PubChem CID 171681656) has the molecular formula C26H25F3N4O4 and a molecular weight of 514.50 g/mol. Its IUPAC name is (E)-N-[4-[1-[2-(5-methyl-1,3,4-oxadiazol-2-yl)acetyl]piperidin-4-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[4-[1-[2-(5-methyl-1,3,4-oxadiazol-2-yl)acetyl]piperidin-4-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide
• PubChem CID: 171681656
• Molecular Formula: C26H25F3N4O4
• Molecular Weight: 514.50 g/mol
• Exact Mass: 514.18
• IUPAC Name: (E)-N-[4-[1-[2-(5-methyl-1,3,4-oxadiazol-2-yl)acetyl]piperidin-4-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide
• SMILES: Cc1nnc(CC(=O)N2CCC(c3ccc(NC(=O)/C=C/c4ccc(OC(F)(F)F)cc4)cc3)CC2)o1
• InChI: InChI=1S/C26H25F3N4O4/c1-17-31-32-24(36-17)16-25(35)33-14-12-20(13-15-33)19-5-7-21(8-6-19)30-23(34)11-4-18-2-9-22(10-3-18)37-26(27,28)29/h2-11,20H,12-16H2,1H3,(H,30,34)/b11-4+
• InChIKey: NHOAJLPEMNJAGO-NYYWCZLTSA-N
• XLogP: 4.88
• TPSA: 97.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.50
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-[1-[2-(5-methyl-1,3,4-oxadiazol-2-yl)acetyl]piperidin-4-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide?

The IUPAC name of (E)-N-[4-[1-[2-(5-methyl-1,3,4-oxadiazol-2-yl)acetyl]piperidin-4-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide (CID 171681656) is (E)-N-[4-[1-[2-(5-methyl-1,3,4-oxadiazol-2-yl)acetyl]piperidin-4-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide.

What is the SMILES notation for (E)-N-[4-[1-[2-(5-methyl-1,3,4-oxadiazol-2-yl)acetyl]piperidin-4-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide?

The canonical SMILES for (E)-N-[4-[1-[2-(5-methyl-1,3,4-oxadiazol-2-yl)acetyl]piperidin-4-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide is Cc1nnc(CC(=O)N2CCC(c3ccc(NC(=O)/C=C/c4ccc(OC(F)(F)F)cc4)cc3)CC2)o1.

What is the InChIKey of (E)-N-[4-[1-[2-(5-methyl-1,3,4-oxadiazol-2-yl)acetyl]piperidin-4-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide?

The InChIKey is NHOAJLPEMNJAGO-NYYWCZLTSA-N. The full InChI is InChI=1S/C26H25F3N4O4/c1-17-31-32-24(36-17)16-25(35)33-14-12-20(13-15-33)19-5-7-21(8-6-19)30-23(34)11-4-18-2-9-22(10-3-18)37-26(27,28)29/h2-11,20H,12-16H2,1H3,(H,30,34)/b11-4+.

What are the key properties of (E)-N-[4-[1-[2-(5-methyl-1,3,4-oxadiazol-2-yl)acetyl]piperidin-4-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide?

(E)-N-[4-[1-[2-(5-methyl-1,3,4-oxadiazol-2-yl)acetyl]piperidin-4-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide has a molecular weight of 514.50 g/mol, XLogP of 4.88, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[4-[1-[2-(5-methyl-1,3,4-oxadiazol-2-yl)acetyl]piperidin-4-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide is sourced from PubChem (CID 171681656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).