(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-(6-oxo-4-oxa-7-azaspiro[2.5]octan-7-yl)prop-2-enamide

C19H15F6N5O3 — CID 154689355

About (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-(6-oxo-4-oxa-7-azaspiro[2.5]octan-7-yl)prop-2-enamide

(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-(6-oxo-4-oxa-7-azaspiro[2.5]octan-7-yl)prop-2-enamide (PubChem CID 154689355) has the molecular formula C19H15F6N5O3 and a molecular weight of 475.35 g/mol. Its IUPAC name is (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-(6-oxo-4-oxa-7-azaspiro[2.5]octan-7-yl)prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-(6-oxo-4-oxa-7-azaspiro[2.5]octan-7-yl)prop-2-enamide
• PubChem CID: 154689355
• Molecular Formula: C19H15F6N5O3
• Molecular Weight: 475.35 g/mol
• Exact Mass: 475.11
• IUPAC Name: (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-(6-oxo-4-oxa-7-azaspiro[2.5]octan-7-yl)prop-2-enamide
• SMILES: O=C(/C=C\n1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)NN1CC2(CC2)OCC1=O
• InChI: InChI=1S/C19H15F6N5O3/c20-18(21,22)12-5-11(6-13(7-12)19(23,24)25)16-26-10-29(28-16)4-1-14(31)27-30-9-17(2-3-17)33-8-15(30)32/h1,4-7,10H,2-3,8-9H2,(H,27,31)/b4-1-
• InChIKey: WTOOMZCTPDKAHC-RJRFIUFISA-N
• XLogP: 2.88
• TPSA: 89.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.35
LogP ≤ 5	2.88
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 (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-(6-oxo-4-oxa-7-azaspiro[2.5]octan-7-yl)prop-2-enamide?

The IUPAC name of (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-(6-oxo-4-oxa-7-azaspiro[2.5]octan-7-yl)prop-2-enamide (CID 154689355) is (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-(6-oxo-4-oxa-7-azaspiro[2.5]octan-7-yl)prop-2-enamide.

What is the SMILES notation for (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-(6-oxo-4-oxa-7-azaspiro[2.5]octan-7-yl)prop-2-enamide?

The canonical SMILES for (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-(6-oxo-4-oxa-7-azaspiro[2.5]octan-7-yl)prop-2-enamide is O=C(/C=C\n1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)NN1CC2(CC2)OCC1=O.

What is the InChIKey of (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-(6-oxo-4-oxa-7-azaspiro[2.5]octan-7-yl)prop-2-enamide?

The InChIKey is WTOOMZCTPDKAHC-RJRFIUFISA-N. The full InChI is InChI=1S/C19H15F6N5O3/c20-18(21,22)12-5-11(6-13(7-12)19(23,24)25)16-26-10-29(28-16)4-1-14(31)27-30-9-17(2-3-17)33-8-15(30)32/h1,4-7,10H,2-3,8-9H2,(H,27,31)/b4-1-.

What are the key properties of (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-(6-oxo-4-oxa-7-azaspiro[2.5]octan-7-yl)prop-2-enamide?

(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-(6-oxo-4-oxa-7-azaspiro[2.5]octan-7-yl)prop-2-enamide has a molecular weight of 475.35 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-(6-oxo-4-oxa-7-azaspiro[2.5]octan-7-yl)prop-2-enamide is sourced from PubChem (CID 154689355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).