bis(4-chlorophenyl)-[3-[4-(trifluoromethylsulfonyl)piperazin-1-yl]-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]methanol

C31H35Cl2F3N4O4SSi — CID 140775413

IUPACbis(4-chlorophenyl)-[3-[4-(trifluoromethylsulfonyl)piperazin-1-yl]-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]methanol
SMILESC[Si](C)(C)CCOCn1nc(N2CCN(S(=O)(=O)C(F)(F)F)CC2)c2cc(C(O)(c3ccc(Cl)cc3)c3ccc(Cl)cc3)ccc21
InChIInChI=1S/C31H35Cl2F3N4O4SSi/c1-46(2,3)19-18-44-21-40-28-13-8-24(30(41,22-4-9-25(32)10-5-22)23-6-11-26(33)12-7-23)20-27(28)29(37-40)38-14-16-39(17-15-38)45(42,43)31(34,35)36/h4-13,20,41H,14-19,21H2,1-3H3
InChIKeyCZLKRKNIYFQNML-UHFFFAOYSA-N
MW715.70 g/mol
LogP6.91
Rot. Bonds10

About bis(4-chlorophenyl)-[3-[4-(trifluoromethylsulfonyl)piperazin-1-yl]-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]methanol

bis(4-chlorophenyl)-[3-[4-(trifluoromethylsulfonyl)piperazin-1-yl]-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]methanol (PubChem CID 140775413) has the molecular formula C31H35Cl2F3N4O4SSi and a molecular weight of 715.70 g/mol. Its IUPAC name is bis(4-chlorophenyl)-[3-[4-(trifluoromethylsulfonyl)piperazin-1-yl]-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]methanol.

Molecular Properties

Compound Namebis(4-chlorophenyl)-[3-[4-(trifluoromethylsulfonyl)piperazin-1-yl]-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]methanol
PubChem CID140775413
Molecular FormulaC31H35Cl2F3N4O4SSi
Molecular Weight715.70 g/mol
Exact Mass714.15
IUPAC Namebis(4-chlorophenyl)-[3-[4-(trifluoromethylsulfonyl)piperazin-1-yl]-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]methanol
SMILESC[Si](C)(C)CCOCn1nc(N2CCN(S(=O)(=O)C(F)(F)F)CC2)c2cc(C(O)(c3ccc(Cl)cc3)c3ccc(Cl)cc3)ccc21
InChIInChI=1S/C31H35Cl2F3N4O4SSi/c1-46(2,3)19-18-44-21-40-28-13-8-24(30(41,22-4-9-25(32)10-5-22)23-6-11-26(33)12-7-23)20-27(28)29(37-40)38-14-16-39(17-15-38)45(42,43)31(34,35)36/h4-13,20,41H,14-19,21H2,1-3H3
InChIKeyCZLKRKNIYFQNML-UHFFFAOYSA-N
XLogP6.91
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.70
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(4-chlorophenyl)-[3-[4-(trifluoromethylsulfonyl)piperazin-1-yl]-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]methanol?
The IUPAC name of bis(4-chlorophenyl)-[3-[4-(trifluoromethylsulfonyl)piperazin-1-yl]-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]methanol (CID 140775413) is bis(4-chlorophenyl)-[3-[4-(trifluoromethylsulfonyl)piperazin-1-yl]-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]methanol.
What is the SMILES notation for bis(4-chlorophenyl)-[3-[4-(trifluoromethylsulfonyl)piperazin-1-yl]-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]methanol?
The canonical SMILES for bis(4-chlorophenyl)-[3-[4-(trifluoromethylsulfonyl)piperazin-1-yl]-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]methanol is C[Si](C)(C)CCOCn1nc(N2CCN(S(=O)(=O)C(F)(F)F)CC2)c2cc(C(O)(c3ccc(Cl)cc3)c3ccc(Cl)cc3)ccc21.
What is the InChIKey of bis(4-chlorophenyl)-[3-[4-(trifluoromethylsulfonyl)piperazin-1-yl]-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]methanol?
The InChIKey is CZLKRKNIYFQNML-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35Cl2F3N4O4SSi/c1-46(2,3)19-18-44-21-40-28-13-8-24(30(41,22-4-9-25(32)10-5-22)23-6-11-26(33)12-7-23)20-27(28)29(37-40)38-14-16-39(17-15-38)45(42,43)31(34,35)36/h4-13,20,41H,14-19,21H2,1-3H3.
What are the key properties of bis(4-chlorophenyl)-[3-[4-(trifluoromethylsulfonyl)piperazin-1-yl]-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]methanol?
bis(4-chlorophenyl)-[3-[4-(trifluoromethylsulfonyl)piperazin-1-yl]-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]methanol has a molecular weight of 715.70 g/mol, XLogP of 6.91, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-chlorophenyl)-[3-[4-(trifluoromethylsulfonyl)piperazin-1-yl]-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]methanol is sourced from PubChem (CID 140775413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).