acetamide;(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide;morpholine-4-carbaldehyde

C20H22F6N6O4 — CID 142362194

About acetamide;(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide;morpholine-4-carbaldehyde

acetamide;(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide;morpholine-4-carbaldehyde (PubChem CID 142362194) has the molecular formula C20H22F6N6O4 and a molecular weight of 524.42 g/mol. Its IUPAC name is acetamide;(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide;morpholine-4-carbaldehyde.

Molecular Properties

• Compound Name: acetamide;(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide;morpholine-4-carbaldehyde
• PubChem CID: 142362194
• Molecular Formula: C20H22F6N6O4
• Molecular Weight: 524.42 g/mol
• Exact Mass: 524.16
• IUPAC Name: acetamide;(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide;morpholine-4-carbaldehyde
• SMILES: CC(N)=O.NC(=O)/C=C\n1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1.O=CN1CCOCC1
• InChI: InChI=1S/C13H8F6N4O.C5H9NO2.C2H5NO/c14-12(15,16)8-3-7(4-9(5-8)13(17,18)19)11-21-6-23(22-11)2-1-10(20)24;7-5-6-1-3-8-4-2-6;1-2(3)4/h1-6H,(H2,20,24);5H,1-4H2;1H3,(H2,3,4)/b2-1-
• InChIKey: ULXAHXMBURYKTL-UAIGNFCESA-N
• XLogP: 1.91
• TPSA: 146.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.42
LogP ≤ 5	1.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of acetamide;(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide;morpholine-4-carbaldehyde?

The IUPAC name of acetamide;(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide;morpholine-4-carbaldehyde (CID 142362194) is acetamide;(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide;morpholine-4-carbaldehyde.

What is the SMILES notation for acetamide;(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide;morpholine-4-carbaldehyde?

The canonical SMILES for acetamide;(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide;morpholine-4-carbaldehyde is CC(N)=O.NC(=O)/C=C\n1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1.O=CN1CCOCC1.

What is the InChIKey of acetamide;(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide;morpholine-4-carbaldehyde?

The InChIKey is ULXAHXMBURYKTL-UAIGNFCESA-N. The full InChI is InChI=1S/C13H8F6N4O.C5H9NO2.C2H5NO/c14-12(15,16)8-3-7(4-9(5-8)13(17,18)19)11-21-6-23(22-11)2-1-10(20)24;7-5-6-1-3-8-4-2-6;1-2(3)4/h1-6H,(H2,20,24);5H,1-4H2;1H3,(H2,3,4)/b2-1-;;.

What are the key properties of acetamide;(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide;morpholine-4-carbaldehyde?

acetamide;(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide;morpholine-4-carbaldehyde has a molecular weight of 524.42 g/mol, XLogP of 1.91, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for acetamide;(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide;morpholine-4-carbaldehyde is sourced from PubChem (CID 142362194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).