(E)-N-[2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl-[(1-fluorocyclopropyl)methyl]amino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide

C21H22F4N4O3 — CID 176734373

About (E)-N-[2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl-[(1-fluorocyclopropyl)methyl]amino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide

(E)-N-[2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl-[(1-fluorocyclopropyl)methyl]amino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 176734373) has the molecular formula C21H22F4N4O3 and a molecular weight of 454.42 g/mol. Its IUPAC name is (E)-N-[2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl-[(1-fluorocyclopropyl)methyl]amino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl-[(1-fluorocyclopropyl)methyl]amino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
• PubChem CID: 176734373
• Molecular Formula: C21H22F4N4O3
• Molecular Weight: 454.42 g/mol
• Exact Mass: 454.16
• IUPAC Name: (E)-N-[2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl-[(1-fluorocyclopropyl)methyl]amino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
• SMILES: CCc1nnc(CN(CC2(F)CC2)C(=O)CNC(=O)/C=C/c2ccc(C(F)(F)F)cc2)o1
• InChI: InChI=1S/C21H22F4N4O3/c1-2-17-27-28-18(32-17)12-29(13-20(22)9-10-20)19(31)11-26-16(30)8-5-14-3-6-15(7-4-14)21(23,24)25/h3-8H,2,9-13H2,1H3,(H,26,30)/b8-5+
• InChIKey: BRXWHRKHXCTQDS-VMPITWQZSA-N
• XLogP: 3.31
• TPSA: 88.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.42
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	1
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-[2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl-[(1-fluorocyclopropyl)methyl]amino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?

The IUPAC name of (E)-N-[2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl-[(1-fluorocyclopropyl)methyl]amino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (CID 176734373) is (E)-N-[2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl-[(1-fluorocyclopropyl)methyl]amino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.

What is the SMILES notation for (E)-N-[2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl-[(1-fluorocyclopropyl)methyl]amino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?

The canonical SMILES for (E)-N-[2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl-[(1-fluorocyclopropyl)methyl]amino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is CCc1nnc(CN(CC2(F)CC2)C(=O)CNC(=O)/C=C/c2ccc(C(F)(F)F)cc2)o1.

What is the InChIKey of (E)-N-[2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl-[(1-fluorocyclopropyl)methyl]amino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?

The InChIKey is BRXWHRKHXCTQDS-VMPITWQZSA-N. The full InChI is InChI=1S/C21H22F4N4O3/c1-2-17-27-28-18(32-17)12-29(13-20(22)9-10-20)19(31)11-26-16(30)8-5-14-3-6-15(7-4-14)21(23,24)25/h3-8H,2,9-13H2,1H3,(H,26,30)/b8-5+.

What are the key properties of (E)-N-[2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl-[(1-fluorocyclopropyl)methyl]amino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?

(E)-N-[2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl-[(1-fluorocyclopropyl)methyl]amino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 454.42 g/mol, XLogP of 3.31, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl-[(1-fluorocyclopropyl)methyl]amino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 176734373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).