5-[bis(4-chlorophenyl)methyl]-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]-2H-indazole

C26H22Cl2F3N3O2S — CID 126616843

IUPAC5-[bis(4-chlorophenyl)methyl]-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]-2H-indazole
SMILESO=S(=O)(N1CCC(c2[nH]nc3ccc(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)cc23)CC1)C(F)(F)F
InChIInChI=1S/C26H22Cl2F3N3O2S/c27-20-6-1-16(2-7-20)24(17-3-8-21(28)9-4-17)19-5-10-23-22(15-19)25(33-32-23)18-11-13-34(14-12-18)37(35,36)26(29,30)31/h1-10,15,18,24H,11-14H2,(H,32,33)
InChIKeyJFFGGKAWCNRCOT-UHFFFAOYSA-N
MW568.45 g/mol
LogP7.08
Rot. Bonds5

About 5-[bis(4-chlorophenyl)methyl]-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]-2H-indazole

5-[bis(4-chlorophenyl)methyl]-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]-2H-indazole (PubChem CID 126616843) has the molecular formula C26H22Cl2F3N3O2S and a molecular weight of 568.45 g/mol. Its IUPAC name is 5-[bis(4-chlorophenyl)methyl]-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]-2H-indazole.

Molecular Properties

Compound Name5-[bis(4-chlorophenyl)methyl]-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]-2H-indazole
PubChem CID126616843
Molecular FormulaC26H22Cl2F3N3O2S
Molecular Weight568.45 g/mol
Exact Mass567.08
IUPAC Name5-[bis(4-chlorophenyl)methyl]-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]-2H-indazole
SMILESO=S(=O)(N1CCC(c2[nH]nc3ccc(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)cc23)CC1)C(F)(F)F
InChIInChI=1S/C26H22Cl2F3N3O2S/c27-20-6-1-16(2-7-20)24(17-3-8-21(28)9-4-17)19-5-10-23-22(15-19)25(33-32-23)18-11-13-34(14-12-18)37(35,36)26(29,30)31/h1-10,15,18,24H,11-14H2,(H,32,33)
InChIKeyJFFGGKAWCNRCOT-UHFFFAOYSA-N
XLogP7.08
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.45
LogP ≤ 57.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[bis(4-chlorophenyl)methyl]-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]-2H-indazole?
The IUPAC name of 5-[bis(4-chlorophenyl)methyl]-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]-2H-indazole (CID 126616843) is 5-[bis(4-chlorophenyl)methyl]-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]-2H-indazole.
What is the SMILES notation for 5-[bis(4-chlorophenyl)methyl]-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]-2H-indazole?
The canonical SMILES for 5-[bis(4-chlorophenyl)methyl]-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]-2H-indazole is O=S(=O)(N1CCC(c2[nH]nc3ccc(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)cc23)CC1)C(F)(F)F.
What is the InChIKey of 5-[bis(4-chlorophenyl)methyl]-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]-2H-indazole?
The InChIKey is JFFGGKAWCNRCOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22Cl2F3N3O2S/c27-20-6-1-16(2-7-20)24(17-3-8-21(28)9-4-17)19-5-10-23-22(15-19)25(33-32-23)18-11-13-34(14-12-18)37(35,36)26(29,30)31/h1-10,15,18,24H,11-14H2,(H,32,33).
What are the key properties of 5-[bis(4-chlorophenyl)methyl]-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]-2H-indazole?
5-[bis(4-chlorophenyl)methyl]-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]-2H-indazole has a molecular weight of 568.45 g/mol, XLogP of 7.08, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[bis(4-chlorophenyl)methyl]-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]-2H-indazole is sourced from PubChem (CID 126616843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).