(Z)-N-(8-acetyl-1-oxo-2,8-diazaspiro[4.5]decan-2-yl)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide

C23H22F6N6O3 — CID 154689352

About (Z)-N-(8-acetyl-1-oxo-2,8-diazaspiro[4.5]decan-2-yl)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide

(Z)-N-(8-acetyl-1-oxo-2,8-diazaspiro[4.5]decan-2-yl)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide (PubChem CID 154689352) has the molecular formula C23H22F6N6O3 and a molecular weight of 544.46 g/mol. Its IUPAC name is (Z)-N-(8-acetyl-1-oxo-2,8-diazaspiro[4.5]decan-2-yl)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-N-(8-acetyl-1-oxo-2,8-diazaspiro[4.5]decan-2-yl)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide
• PubChem CID: 154689352
• Molecular Formula: C23H22F6N6O3
• Molecular Weight: 544.46 g/mol
• Exact Mass: 544.17
• IUPAC Name: (Z)-N-(8-acetyl-1-oxo-2,8-diazaspiro[4.5]decan-2-yl)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide
• SMILES: CC(=O)N1CCC2(CC1)CCN(NC(=O)/C=C\n1cnc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n1)C2=O
• InChI: InChI=1S/C23H22F6N6O3/c1-14(36)33-7-3-21(4-8-33)5-9-35(20(21)38)31-18(37)2-6-34-13-30-19(32-34)15-10-16(22(24,25)26)12-17(11-15)23(27,28)29/h2,6,10-13H,3-5,7-9H2,1H3,(H,31,37)/b6-2-
• InChIKey: YARMPMLFONNOSI-KXFIGUGUSA-N
• XLogP: 3.35
• TPSA: 100.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.46
LogP ≤ 5	3.35
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)-N-(8-acetyl-1-oxo-2,8-diazaspiro[4.5]decan-2-yl)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide?

The IUPAC name of (Z)-N-(8-acetyl-1-oxo-2,8-diazaspiro[4.5]decan-2-yl)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide (CID 154689352) is (Z)-N-(8-acetyl-1-oxo-2,8-diazaspiro[4.5]decan-2-yl)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide.

What is the SMILES notation for (Z)-N-(8-acetyl-1-oxo-2,8-diazaspiro[4.5]decan-2-yl)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide?

The canonical SMILES for (Z)-N-(8-acetyl-1-oxo-2,8-diazaspiro[4.5]decan-2-yl)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide is CC(=O)N1CCC2(CC1)CCN(NC(=O)/C=C\n1cnc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n1)C2=O.

What is the InChIKey of (Z)-N-(8-acetyl-1-oxo-2,8-diazaspiro[4.5]decan-2-yl)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide?

The InChIKey is YARMPMLFONNOSI-KXFIGUGUSA-N. The full InChI is InChI=1S/C23H22F6N6O3/c1-14(36)33-7-3-21(4-8-33)5-9-35(20(21)38)31-18(37)2-6-34-13-30-19(32-34)15-10-16(22(24,25)26)12-17(11-15)23(27,28)29/h2,6,10-13H,3-5,7-9H2,1H3,(H,31,37)/b6-2-.

What are the key properties of (Z)-N-(8-acetyl-1-oxo-2,8-diazaspiro[4.5]decan-2-yl)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide?

(Z)-N-(8-acetyl-1-oxo-2,8-diazaspiro[4.5]decan-2-yl)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide has a molecular weight of 544.46 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-(8-acetyl-1-oxo-2,8-diazaspiro[4.5]decan-2-yl)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide is sourced from PubChem (CID 154689352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).