sodium;7-amino-3-oxabicyclo[3.3.1]nonan-9-ol;tris(N-(9-hydroxy-3-oxabicyclo[3.3.1]nonan-7-yl)-2-[4-[5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]piperazin-1-yl]acetamide);2-[4-[5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]piperazin-1-yl]acetate

C96H117F12N24NaO13 — CID 162192268

IUPACsodium;7-amino-3-oxabicyclo[3.3.1]nonan-9-ol;tris(N-(9-hydroxy-3-oxabicyclo[3.3.1]nonan-7-yl)-2-[4-[5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]piperazin-1-yl]acetamide);2-[4-[5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]piperazin-1-yl]acetate
SMILESNC1CC2COCC(C1)C2O.O=C(CN1CCN(c2nncc(-c3ccc(C(F)(F)F)cc3)n2)CC1)NC1CC2COCC(C1)C2O.O=C(CN1CCN(c2nncc(-c3ccc(C(F)(F)F)cc3)n2)CC1)NC1CC2COCC(C1)C2O.O=C(CN1CCN(c2nncc(-c3ccc(C(F)(F)F)cc3)n2)CC1)NC1CC2COCC(C1)C2O.O=C([O-])CN1CCN(c2nncc(-c3ccc(C(F)(F)F)cc3)n2)CC1.[Na+]
InChIInChI=1S/3C24H29F3N6O3.C16H16F3N5O2.C8H15NO2.Na/c3*25-24(26,27)18-3-1-15(2-4-18)20-11-28-31-23(30-20)33-7-5-32(6-8-33)12-21(34)29-19-9-16-13-36-14-17(10-19)22(16)35;17-16(18,19)12-3-1-11(2-4-12)13-9-20-22-15(21-13)24-7-5-23(6-8-24)10-14(25)26;9-7-1-5-3-11-4-6(2-7)8(5)10;/h3*1-4,11,16-17,19,22,35H,5-10,12-14H2,(H,29,34);1-4,9H,5-8,10H2,(H,25,26);5-8,10H,1-4,9H2;/q;;;;;+1/p-1
InChIKeyZQLQDUNPNFVWBN-UHFFFAOYSA-M
MW2066.11 g/mol
LogP1.91
Rot. Bonds19

About sodium;7-amino-3-oxabicyclo[3.3.1]nonan-9-ol;tris(N-(9-hydroxy-3-oxabicyclo[3.3.1]nonan-7-yl)-2-[4-[5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]piperazin-1-yl]acetamide);2-[4-[5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]piperazin-1-yl]acetate

sodium;7-amino-3-oxabicyclo[3.3.1]nonan-9-ol;tris(N-(9-hydroxy-3-oxabicyclo[3.3.1]nonan-7-yl)-2-[4-[5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]piperazin-1-yl]acetamide);2-[4-[5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]piperazin-1-yl]acetate (PubChem CID 162192268) has the molecular formula C96H117F12N24NaO13 and a molecular weight of 2066.11 g/mol. Its IUPAC name is sodium;7-amino-3-oxabicyclo[3.3.1]nonan-9-ol;tris(N-(9-hydroxy-3-oxabicyclo[3.3.1]nonan-7-yl)-2-[4-[5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]piperazin-1-yl]acetamide);2-[4-[5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]piperazin-1-yl]acetate.

Molecular Properties

Compound Namesodium;7-amino-3-oxabicyclo[3.3.1]nonan-9-ol;tris(N-(9-hydroxy-3-oxabicyclo[3.3.1]nonan-7-yl)-2-[4-[5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]piperazin-1-yl]acetamide);2-[4-[5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]piperazin-1-yl]acetate
PubChem CID162192268
Molecular FormulaC96H117F12N24NaO13
Molecular Weight2066.11 g/mol
Exact Mass2064.89
IUPAC Namesodium;7-amino-3-oxabicyclo[3.3.1]nonan-9-ol;tris(N-(9-hydroxy-3-oxabicyclo[3.3.1]nonan-7-yl)-2-[4-[5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]piperazin-1-yl]acetamide);2-[4-[5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]piperazin-1-yl]acetate
SMILESNC1CC2COCC(C1)C2O.O=C(CN1CCN(c2nncc(-c3ccc(C(F)(F)F)cc3)n2)CC1)NC1CC2COCC(C1)C2O.O=C(CN1CCN(c2nncc(-c3ccc(C(F)(F)F)cc3)n2)CC1)NC1CC2COCC(C1)C2O.O=C(CN1CCN(c2nncc(-c3ccc(C(F)(F)F)cc3)n2)CC1)NC1CC2COCC(C1)C2O.O=C([O-])CN1CCN(c2nncc(-c3ccc(C(F)(F)F)cc3)n2)CC1.[Na+]
InChIInChI=1S/3C24H29F3N6O3.C16H16F3N5O2.C8H15NO2.Na/c3*25-24(26,27)18-3-1-15(2-4-18)20-11-28-31-23(30-20)33-7-5-32(6-8-33)12-21(34)29-19-9-16-13-36-14-17(10-19)22(16)35;17-16(18,19)12-3-1-11(2-4-12)13-9-20-22-15(21-13)24-7-5-23(6-8-24)10-14(25)26;9-7-1-5-3-11-4-6(2-7)8(5)10;/h3*1-4,11,16-17,19,22,35H,5-10,12-14H2,(H,29,34);1-4,9H,5-8,10H2,(H,25,26);5-8,10H,1-4,9H2;/q;;;;;+1/p-1
InChIKeyZQLQDUNPNFVWBN-UHFFFAOYSA-M
XLogP1.91
TPSA451.89 Ų
H-Bond Donors8
H-Bond Acceptors34
Rotatable Bonds19
Heavy Atoms146
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002066.11
LogP ≤ 51.91
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1034

Analyze sodium;7-amino-3-oxabicyclo[3.3.1]nonan-9-ol;tris(N-(9-hydroxy-3-oxabicyclo[3.3.1]nonan-7-yl)-2-[4-[5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]piperazin-1-yl]acetamide);2-[4-[5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]piperazin-1-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium;7-amino-3-oxabicyclo[3.3.1]nonan-9-ol;tris(N-(9-hydroxy-3-oxabicyclo[3.3.1]nonan-7-yl)-2-[4-[5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]piperazin-1-yl]acetamide);2-[4-[5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]piperazin-1-yl]acetate?
The IUPAC name of sodium;7-amino-3-oxabicyclo[3.3.1]nonan-9-ol;tris(N-(9-hydroxy-3-oxabicyclo[3.3.1]nonan-7-yl)-2-[4-[5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]piperazin-1-yl]acetamide);2-[4-[5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]piperazin-1-yl]acetate (CID 162192268) is sodium;7-amino-3-oxabicyclo[3.3.1]nonan-9-ol;tris(N-(9-hydroxy-3-oxabicyclo[3.3.1]nonan-7-yl)-2-[4-[5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]piperazin-1-yl]acetamide);2-[4-[5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]piperazin-1-yl]acetate.
What is the SMILES notation for sodium;7-amino-3-oxabicyclo[3.3.1]nonan-9-ol;tris(N-(9-hydroxy-3-oxabicyclo[3.3.1]nonan-7-yl)-2-[4-[5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]piperazin-1-yl]acetamide);2-[4-[5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]piperazin-1-yl]acetate?
The canonical SMILES for sodium;7-amino-3-oxabicyclo[3.3.1]nonan-9-ol;tris(N-(9-hydroxy-3-oxabicyclo[3.3.1]nonan-7-yl)-2-[4-[5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]piperazin-1-yl]acetamide);2-[4-[5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]piperazin-1-yl]acetate is NC1CC2COCC(C1)C2O.O=C(CN1CCN(c2nncc(-c3ccc(C(F)(F)F)cc3)n2)CC1)NC1CC2COCC(C1)C2O.O=C(CN1CCN(c2nncc(-c3ccc(C(F)(F)F)cc3)n2)CC1)NC1CC2COCC(C1)C2O.O=C(CN1CCN(c2nncc(-c3ccc(C(F)(F)F)cc3)n2)CC1)NC1CC2COCC(C1)C2O.O=C([O-])CN1CCN(c2nncc(-c3ccc(C(F)(F)F)cc3)n2)CC1.[Na+].
What is the InChIKey of sodium;7-amino-3-oxabicyclo[3.3.1]nonan-9-ol;tris(N-(9-hydroxy-3-oxabicyclo[3.3.1]nonan-7-yl)-2-[4-[5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]piperazin-1-yl]acetamide);2-[4-[5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]piperazin-1-yl]acetate?
The InChIKey is ZQLQDUNPNFVWBN-UHFFFAOYSA-M. The full InChI is InChI=1S/3C24H29F3N6O3.C16H16F3N5O2.C8H15NO2.Na/c3*25-24(26,27)18-3-1-15(2-4-18)20-11-28-31-23(30-20)33-7-5-32(6-8-33)12-21(34)29-19-9-16-13-36-14-17(10-19)22(16)35;17-16(18,19)12-3-1-11(2-4-12)13-9-20-22-15(21-13)24-7-5-23(6-8-24)10-14(25)26;9-7-1-5-3-11-4-6(2-7)8(5)10;/h3*1-4,11,16-17,19,22,35H,5-10,12-14H2,(H,29,34);1-4,9H,5-8,10H2,(H,25,26);5-8,10H,1-4,9H2;/q;;;;;+1/p-1.
What are the key properties of sodium;7-amino-3-oxabicyclo[3.3.1]nonan-9-ol;tris(N-(9-hydroxy-3-oxabicyclo[3.3.1]nonan-7-yl)-2-[4-[5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]piperazin-1-yl]acetamide);2-[4-[5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]piperazin-1-yl]acetate?
sodium;7-amino-3-oxabicyclo[3.3.1]nonan-9-ol;tris(N-(9-hydroxy-3-oxabicyclo[3.3.1]nonan-7-yl)-2-[4-[5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]piperazin-1-yl]acetamide);2-[4-[5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]piperazin-1-yl]acetate has a molecular weight of 2066.11 g/mol, XLogP of 1.91, 19 rotatable bonds, 8 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;7-amino-3-oxabicyclo[3.3.1]nonan-9-ol;tris(N-(9-hydroxy-3-oxabicyclo[3.3.1]nonan-7-yl)-2-[4-[5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]piperazin-1-yl]acetamide);2-[4-[5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]piperazin-1-yl]acetate is sourced from PubChem (CID 162192268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).