3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-(2,6-diazaspiro[3.4]octan-6-ylmethyl)prop-2-enamide

C20H20F6N6O — CID 154046919

About 3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-(2,6-diazaspiro[3.4]octan-6-ylmethyl)prop-2-enamide

3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-(2,6-diazaspiro[3.4]octan-6-ylmethyl)prop-2-enamide (PubChem CID 154046919) has the molecular formula C20H20F6N6O and a molecular weight of 474.41 g/mol. Its IUPAC name is 3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-(2,6-diazaspiro[3.4]octan-6-ylmethyl)prop-2-enamide.

Molecular Properties

• Compound Name: 3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-(2,6-diazaspiro[3.4]octan-6-ylmethyl)prop-2-enamide
• PubChem CID: 154046919
• Molecular Formula: C20H20F6N6O
• Molecular Weight: 474.41 g/mol
• Exact Mass: 474.16
• IUPAC Name: 3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-(2,6-diazaspiro[3.4]octan-6-ylmethyl)prop-2-enamide
• SMILES: O=C(C=Cn1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)NCN1CCC2(CNC2)C1
• InChI: InChI=1S/C20H20F6N6O/c21-19(22,23)14-5-13(6-15(7-14)20(24,25)26)17-29-12-32(30-17)3-1-16(33)28-11-31-4-2-18(10-31)8-27-9-18/h1,3,5-7,12,27H,2,4,8-11H2,(H,28,33)
• InChIKey: DUISHHXGZZDQBE-UHFFFAOYSA-N
• XLogP: 2.82
• TPSA: 75.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.41
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	2
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 3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-(2,6-diazaspiro[3.4]octan-6-ylmethyl)prop-2-enamide?

The IUPAC name of 3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-(2,6-diazaspiro[3.4]octan-6-ylmethyl)prop-2-enamide (CID 154046919) is 3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-(2,6-diazaspiro[3.4]octan-6-ylmethyl)prop-2-enamide.

What is the SMILES notation for 3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-(2,6-diazaspiro[3.4]octan-6-ylmethyl)prop-2-enamide?

The canonical SMILES for 3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-(2,6-diazaspiro[3.4]octan-6-ylmethyl)prop-2-enamide is O=C(C=Cn1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)NCN1CCC2(CNC2)C1.

What is the InChIKey of 3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-(2,6-diazaspiro[3.4]octan-6-ylmethyl)prop-2-enamide?

The InChIKey is DUISHHXGZZDQBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F6N6O/c21-19(22,23)14-5-13(6-15(7-14)20(24,25)26)17-29-12-32(30-17)3-1-16(33)28-11-31-4-2-18(10-31)8-27-9-18/h1,3,5-7,12,27H,2,4,8-11H2,(H,28,33).

What are the key properties of 3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-(2,6-diazaspiro[3.4]octan-6-ylmethyl)prop-2-enamide?

3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-(2,6-diazaspiro[3.4]octan-6-ylmethyl)prop-2-enamide has a molecular weight of 474.41 g/mol, XLogP of 2.82, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-(2,6-diazaspiro[3.4]octan-6-ylmethyl)prop-2-enamide is sourced from PubChem (CID 154046919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).