sodium;N-[4-(dimethylamino)cyclohexyl]-2-[1-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperidin-4-yl]-2-hydroxyacetamide;4-N,4-N-dimethylcyclohexane-1,4-diamine;2-[1-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperidin-4-yl]-2-hydroxyacetate

C48H67F2N12NaO5 — CID 158850772

About sodium;N-[4-(dimethylamino)cyclohexyl]-2-[1-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperidin-4-yl]-2-hydroxyacetamide;4-N,4-N-dimethylcyclohexane-1,4-diamine;2-[1-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperidin-4-yl]-2-hydroxyacetate

sodium;N-[4-(dimethylamino)cyclohexyl]-2-[1-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperidin-4-yl]-2-hydroxyacetamide;4-N,4-N-dimethylcyclohexane-1,4-diamine;2-[1-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperidin-4-yl]-2-hydroxyacetate (PubChem CID 158850772) has the molecular formula C48H67F2N12NaO5 and a molecular weight of 953.13 g/mol. Its IUPAC name is sodium;N-[4-(dimethylamino)cyclohexyl]-2-[1-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperidin-4-yl]-2-hydroxyacetamide;4-N,4-N-dimethylcyclohexane-1,4-diamine;2-[1-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperidin-4-yl]-2-hydroxyacetate.

Molecular Properties

• Compound Name: sodium;N-[4-(dimethylamino)cyclohexyl]-2-[1-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperidin-4-yl]-2-hydroxyacetamide;4-N,4-N-dimethylcyclohexane-1,4-diamine;2-[1-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperidin-4-yl]-2-hydroxyacetate
• PubChem CID: 158850772
• Molecular Formula: C48H67F2N12NaO5
• Molecular Weight: 953.13 g/mol
• Exact Mass: 952.52
• IUPAC Name: sodium;N-[4-(dimethylamino)cyclohexyl]-2-[1-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperidin-4-yl]-2-hydroxyacetamide;4-N,4-N-dimethylcyclohexane-1,4-diamine;2-[1-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperidin-4-yl]-2-hydroxyacetate
• SMILES: CN(C)C1CCC(N)CC1.CN(C)C1CCC(NC(=O)C(O)C2CCN(c3nncc(-c4ccc(F)cc4)n3)CC2)CC1.O=C([O-])C(O)C1CCN(c2nncc(-c3ccc(F)cc3)n2)CC1.[Na+]
• InChI: InChI=1S/C24H33FN6O2.C16H17FN4O3.C8H18N2.Na/c1-30(2)20-9-7-19(8-10-20)27-23(33)22(32)17-11-13-31(14-12-17)24-28-21(15-26-29-24)16-3-5-18(25)6-4-16;17-12-3-1-10(2-4-12)13-9-18-20-16(19-13)21-7-5-11(6-8-21)14(22)15(23)24;1-10(2)8-5-3-7(9)4-6-8;/h3-6,15,17,19-20,22,32H,7-14H2,1-2H3,(H,27,33);1-4,9,11,14,22H,5-8H2,(H,23,24);7-8H,3-6,9H2,1-2H3;/q;;;+1/p-1
• InChIKey: IZKQMYMYRWLSCI-UHFFFAOYSA-M
• XLogP: 0.07
• TPSA: 226.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	953.13
LogP ≤ 5	0.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of sodium;N-[4-(dimethylamino)cyclohexyl]-2-[1-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperidin-4-yl]-2-hydroxyacetamide;4-N,4-N-dimethylcyclohexane-1,4-diamine;2-[1-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperidin-4-yl]-2-hydroxyacetate?

The IUPAC name of sodium;N-[4-(dimethylamino)cyclohexyl]-2-[1-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperidin-4-yl]-2-hydroxyacetamide;4-N,4-N-dimethylcyclohexane-1,4-diamine;2-[1-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperidin-4-yl]-2-hydroxyacetate (CID 158850772) is sodium;N-[4-(dimethylamino)cyclohexyl]-2-[1-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperidin-4-yl]-2-hydroxyacetamide;4-N,4-N-dimethylcyclohexane-1,4-diamine;2-[1-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperidin-4-yl]-2-hydroxyacetate.

What is the SMILES notation for sodium;N-[4-(dimethylamino)cyclohexyl]-2-[1-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperidin-4-yl]-2-hydroxyacetamide;4-N,4-N-dimethylcyclohexane-1,4-diamine;2-[1-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperidin-4-yl]-2-hydroxyacetate?

The canonical SMILES for sodium;N-[4-(dimethylamino)cyclohexyl]-2-[1-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperidin-4-yl]-2-hydroxyacetamide;4-N,4-N-dimethylcyclohexane-1,4-diamine;2-[1-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperidin-4-yl]-2-hydroxyacetate is CN(C)C1CCC(N)CC1.CN(C)C1CCC(NC(=O)C(O)C2CCN(c3nncc(-c4ccc(F)cc4)n3)CC2)CC1.O=C([O-])C(O)C1CCN(c2nncc(-c3ccc(F)cc3)n2)CC1.[Na+].

What is the InChIKey of sodium;N-[4-(dimethylamino)cyclohexyl]-2-[1-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperidin-4-yl]-2-hydroxyacetamide;4-N,4-N-dimethylcyclohexane-1,4-diamine;2-[1-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperidin-4-yl]-2-hydroxyacetate?

The InChIKey is IZKQMYMYRWLSCI-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H33FN6O2.C16H17FN4O3.C8H18N2.Na/c1-30(2)20-9-7-19(8-10-20)27-23(33)22(32)17-11-13-31(14-12-17)24-28-21(15-26-29-24)16-3-5-18(25)6-4-16;17-12-3-1-10(2-4-12)13-9-18-20-16(19-13)21-7-5-11(6-8-21)14(22)15(23)24;1-10(2)8-5-3-7(9)4-6-8;/h3-6,15,17,19-20,22,32H,7-14H2,1-2H3,(H,27,33);1-4,9,11,14,22H,5-8H2,(H,23,24);7-8H,3-6,9H2,1-2H3;/q;;;+1/p-1.

What are the key properties of sodium;N-[4-(dimethylamino)cyclohexyl]-2-[1-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperidin-4-yl]-2-hydroxyacetamide;4-N,4-N-dimethylcyclohexane-1,4-diamine;2-[1-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperidin-4-yl]-2-hydroxyacetate?

sodium;N-[4-(dimethylamino)cyclohexyl]-2-[1-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperidin-4-yl]-2-hydroxyacetamide;4-N,4-N-dimethylcyclohexane-1,4-diamine;2-[1-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperidin-4-yl]-2-hydroxyacetate has a molecular weight of 953.13 g/mol, XLogP of 0.07, 11 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;N-[4-(dimethylamino)cyclohexyl]-2-[1-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperidin-4-yl]-2-hydroxyacetamide;4-N,4-N-dimethylcyclohexane-1,4-diamine;2-[1-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperidin-4-yl]-2-hydroxyacetate is sourced from PubChem (CID 158850772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).