sodium;2-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetate;2-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]-N-[(4-methylmorpholin-2-yl)methyl]acetamide;(4-methylmorpholin-2-yl)methanamine

C42H57F2N14NaO5 — CID 160753675

About sodium;2-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetate;2-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]-N-[(4-methylmorpholin-2-yl)methyl]acetamide;(4-methylmorpholin-2-yl)methanamine

sodium;2-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetate;2-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]-N-[(4-methylmorpholin-2-yl)methyl]acetamide;(4-methylmorpholin-2-yl)methanamine (PubChem CID 160753675) has the molecular formula C42H57F2N14NaO5 and a molecular weight of 899.00 g/mol. Its IUPAC name is sodium;2-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetate;2-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]-N-[(4-methylmorpholin-2-yl)methyl]acetamide;(4-methylmorpholin-2-yl)methanamine.

Molecular Properties

• Compound Name: sodium;2-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetate;2-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]-N-[(4-methylmorpholin-2-yl)methyl]acetamide;(4-methylmorpholin-2-yl)methanamine
• PubChem CID: 160753675
• Molecular Formula: C42H57F2N14NaO5
• Molecular Weight: 899.00 g/mol
• Exact Mass: 898.45
• IUPAC Name: sodium;2-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetate;2-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]-N-[(4-methylmorpholin-2-yl)methyl]acetamide;(4-methylmorpholin-2-yl)methanamine
• SMILES: CN1CCOC(CN)C1.CN1CCOC(CNC(=O)CN2CCN(c3nncc(-c4ccc(F)cc4)n3)CC2)C1.O=C([O-])CN1CCN(c2nncc(-c3ccc(F)cc3)n2)CC1.[Na+]
• InChI: InChI=1S/C21H28FN7O2.C15H16FN5O2.C6H14N2O.Na/c1-27-10-11-31-18(14-27)12-23-20(30)15-28-6-8-29(9-7-28)21-25-19(13-24-26-21)16-2-4-17(22)5-3-16;16-12-3-1-11(2-4-12)13-9-17-19-15(18-13)21-7-5-20(6-8-21)10-14(22)23;1-8-2-3-9-6(4-7)5-8;/h2-5,13,18H,6-12,14-15H2,1H3,(H,23,30);1-4,9H,5-8,10H2,(H,22,23);6H,2-5,7H2,1H3;/q;;;+1/p-1
• InChIKey: RXDNCKSOMMSAGG-UHFFFAOYSA-M
• XLogP: -3.92
• TPSA: 210.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 11
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	899.00
LogP ≤ 5	-3.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of sodium;2-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetate;2-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]-N-[(4-methylmorpholin-2-yl)methyl]acetamide;(4-methylmorpholin-2-yl)methanamine?

The IUPAC name of sodium;2-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetate;2-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]-N-[(4-methylmorpholin-2-yl)methyl]acetamide;(4-methylmorpholin-2-yl)methanamine (CID 160753675) is sodium;2-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetate;2-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]-N-[(4-methylmorpholin-2-yl)methyl]acetamide;(4-methylmorpholin-2-yl)methanamine.

What is the SMILES notation for sodium;2-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetate;2-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]-N-[(4-methylmorpholin-2-yl)methyl]acetamide;(4-methylmorpholin-2-yl)methanamine?

The canonical SMILES for sodium;2-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetate;2-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]-N-[(4-methylmorpholin-2-yl)methyl]acetamide;(4-methylmorpholin-2-yl)methanamine is CN1CCOC(CN)C1.CN1CCOC(CNC(=O)CN2CCN(c3nncc(-c4ccc(F)cc4)n3)CC2)C1.O=C([O-])CN1CCN(c2nncc(-c3ccc(F)cc3)n2)CC1.[Na+].

What is the InChIKey of sodium;2-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetate;2-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]-N-[(4-methylmorpholin-2-yl)methyl]acetamide;(4-methylmorpholin-2-yl)methanamine?

The InChIKey is RXDNCKSOMMSAGG-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H28FN7O2.C15H16FN5O2.C6H14N2O.Na/c1-27-10-11-31-18(14-27)12-23-20(30)15-28-6-8-29(9-7-28)21-25-19(13-24-26-21)16-2-4-17(22)5-3-16;16-12-3-1-11(2-4-12)13-9-17-19-15(18-13)21-7-5-20(6-8-21)10-14(22)23;1-8-2-3-9-6(4-7)5-8;/h2-5,13,18H,6-12,14-15H2,1H3,(H,23,30);1-4,9H,5-8,10H2,(H,22,23);6H,2-5,7H2,1H3;/q;;;+1/p-1.

What are the key properties of sodium;2-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetate;2-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]-N-[(4-methylmorpholin-2-yl)methyl]acetamide;(4-methylmorpholin-2-yl)methanamine?

sodium;2-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetate;2-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]-N-[(4-methylmorpholin-2-yl)methyl]acetamide;(4-methylmorpholin-2-yl)methanamine has a molecular weight of 899.00 g/mol, XLogP of -3.92, 11 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;2-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetate;2-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]-N-[(4-methylmorpholin-2-yl)methyl]acetamide;(4-methylmorpholin-2-yl)methanamine is sourced from PubChem (CID 160753675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).