ethane;2-[6-ethyl-5-oxo-3-(2-phenylethyl)-1,2,4-triazin-2-yl]-N-(1-ethylpiperidin-4-yl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;prop-1-en-2-ol

C41H52F3N5O3 — CID 143242622

About ethane;2-[6-ethyl-5-oxo-3-(2-phenylethyl)-1,2,4-triazin-2-yl]-N-(1-ethylpiperidin-4-yl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;prop-1-en-2-ol

ethane;2-[6-ethyl-5-oxo-3-(2-phenylethyl)-1,2,4-triazin-2-yl]-N-(1-ethylpiperidin-4-yl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;prop-1-en-2-ol (PubChem CID 143242622) has the molecular formula C41H52F3N5O3 and a molecular weight of 719.89 g/mol. Its IUPAC name is ethane;2-[6-ethyl-5-oxo-3-(2-phenylethyl)-1,2,4-triazin-2-yl]-N-(1-ethylpiperidin-4-yl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;prop-1-en-2-ol.

Molecular Properties

• Compound Name: ethane;2-[6-ethyl-5-oxo-3-(2-phenylethyl)-1,2,4-triazin-2-yl]-N-(1-ethylpiperidin-4-yl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;prop-1-en-2-ol
• PubChem CID: 143242622
• Molecular Formula: C41H52F3N5O3
• Molecular Weight: 719.89 g/mol
• Exact Mass: 719.40
• IUPAC Name: ethane;2-[6-ethyl-5-oxo-3-(2-phenylethyl)-1,2,4-triazin-2-yl]-N-(1-ethylpiperidin-4-yl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;prop-1-en-2-ol
• SMILES: C=C(C)O.CC.CCc1nn(CC(=O)N(Cc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)C2CCN(CC)CC2)c(CCc2ccccc2)nc1=O
• InChI: InChI=1S/C36H40F3N5O2.C3H6O.C2H6/c1-3-32-35(46)40-33(19-12-26-8-6-5-7-9-26)44(41-32)25-34(45)43(31-20-22-42(4-2)23-21-31)24-27-10-13-28(14-11-27)29-15-17-30(18-16-29)36(37,38)39;1-3(2)4;1-2/h5-11,13-18,31H,3-4,12,19-25H2,1-2H3;4H,1H2,2H3;1-2H3
• InChIKey: KMWYFAWUFWAOHC-UHFFFAOYSA-N
• XLogP: 8.29
• TPSA: 91.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.89
LogP ≤ 5	8.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethane;2-[6-ethyl-5-oxo-3-(2-phenylethyl)-1,2,4-triazin-2-yl]-N-(1-ethylpiperidin-4-yl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;prop-1-en-2-ol?

The IUPAC name of ethane;2-[6-ethyl-5-oxo-3-(2-phenylethyl)-1,2,4-triazin-2-yl]-N-(1-ethylpiperidin-4-yl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;prop-1-en-2-ol (CID 143242622) is ethane;2-[6-ethyl-5-oxo-3-(2-phenylethyl)-1,2,4-triazin-2-yl]-N-(1-ethylpiperidin-4-yl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;prop-1-en-2-ol.

What is the SMILES notation for ethane;2-[6-ethyl-5-oxo-3-(2-phenylethyl)-1,2,4-triazin-2-yl]-N-(1-ethylpiperidin-4-yl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;prop-1-en-2-ol?

The canonical SMILES for ethane;2-[6-ethyl-5-oxo-3-(2-phenylethyl)-1,2,4-triazin-2-yl]-N-(1-ethylpiperidin-4-yl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;prop-1-en-2-ol is C=C(C)O.CC.CCc1nn(CC(=O)N(Cc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)C2CCN(CC)CC2)c(CCc2ccccc2)nc1=O.

What is the InChIKey of ethane;2-[6-ethyl-5-oxo-3-(2-phenylethyl)-1,2,4-triazin-2-yl]-N-(1-ethylpiperidin-4-yl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;prop-1-en-2-ol?

The InChIKey is KMWYFAWUFWAOHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40F3N5O2.C3H6O.C2H6/c1-3-32-35(46)40-33(19-12-26-8-6-5-7-9-26)44(41-32)25-34(45)43(31-20-22-42(4-2)23-21-31)24-27-10-13-28(14-11-27)29-15-17-30(18-16-29)36(37,38)39;1-3(2)4;1-2/h5-11,13-18,31H,3-4,12,19-25H2,1-2H3;4H,1H2,2H3;1-2H3.

What are the key properties of ethane;2-[6-ethyl-5-oxo-3-(2-phenylethyl)-1,2,4-triazin-2-yl]-N-(1-ethylpiperidin-4-yl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;prop-1-en-2-ol?

ethane;2-[6-ethyl-5-oxo-3-(2-phenylethyl)-1,2,4-triazin-2-yl]-N-(1-ethylpiperidin-4-yl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;prop-1-en-2-ol has a molecular weight of 719.89 g/mol, XLogP of 8.29, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;2-[6-ethyl-5-oxo-3-(2-phenylethyl)-1,2,4-triazin-2-yl]-N-(1-ethylpiperidin-4-yl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;prop-1-en-2-ol is sourced from PubChem (CID 143242622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).