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

C27H24Cl2F3N3O2S — CID 126617135

IUPAC5-[bis(4-chlorophenyl)methyl]-3-[1-(2,2,2-trifluoroethylsulfonyl)piperidin-4-yl]-2H-indazole
SMILESO=S(=O)(CC(F)(F)F)N1CCC(c2[nH]nc3ccc(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)cc23)CC1
InChIInChI=1S/C27H24Cl2F3N3O2S/c28-21-6-1-17(2-7-21)25(18-3-8-22(29)9-4-18)20-5-10-24-23(15-20)26(34-33-24)19-11-13-35(14-12-19)38(36,37)16-27(30,31)32/h1-10,15,19,25H,11-14,16H2,(H,33,34)
InChIKeyZTWBZZGRZIWCBO-UHFFFAOYSA-N
MW582.48 g/mol
LogP7.12
Rot. Bonds6

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

5-[bis(4-chlorophenyl)methyl]-3-[1-(2,2,2-trifluoroethylsulfonyl)piperidin-4-yl]-2H-indazole (PubChem CID 126617135) has the molecular formula C27H24Cl2F3N3O2S and a molecular weight of 582.48 g/mol. Its IUPAC name is 5-[bis(4-chlorophenyl)methyl]-3-[1-(2,2,2-trifluoroethylsulfonyl)piperidin-4-yl]-2H-indazole.

Molecular Properties

Compound Name5-[bis(4-chlorophenyl)methyl]-3-[1-(2,2,2-trifluoroethylsulfonyl)piperidin-4-yl]-2H-indazole
PubChem CID126617135
Molecular FormulaC27H24Cl2F3N3O2S
Molecular Weight582.48 g/mol
Exact Mass581.09
IUPAC Name5-[bis(4-chlorophenyl)methyl]-3-[1-(2,2,2-trifluoroethylsulfonyl)piperidin-4-yl]-2H-indazole
SMILESO=S(=O)(CC(F)(F)F)N1CCC(c2[nH]nc3ccc(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)cc23)CC1
InChIInChI=1S/C27H24Cl2F3N3O2S/c28-21-6-1-17(2-7-21)25(18-3-8-22(29)9-4-18)20-5-10-24-23(15-20)26(34-33-24)19-11-13-35(14-12-19)38(36,37)16-27(30,31)32/h1-10,15,19,25H,11-14,16H2,(H,33,34)
InChIKeyZTWBZZGRZIWCBO-UHFFFAOYSA-N
XLogP7.12
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.48
LogP ≤ 57.12
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-(2,2,2-trifluoroethylsulfonyl)piperidin-4-yl]-2H-indazole?
The IUPAC name of 5-[bis(4-chlorophenyl)methyl]-3-[1-(2,2,2-trifluoroethylsulfonyl)piperidin-4-yl]-2H-indazole (CID 126617135) is 5-[bis(4-chlorophenyl)methyl]-3-[1-(2,2,2-trifluoroethylsulfonyl)piperidin-4-yl]-2H-indazole.
What is the SMILES notation for 5-[bis(4-chlorophenyl)methyl]-3-[1-(2,2,2-trifluoroethylsulfonyl)piperidin-4-yl]-2H-indazole?
The canonical SMILES for 5-[bis(4-chlorophenyl)methyl]-3-[1-(2,2,2-trifluoroethylsulfonyl)piperidin-4-yl]-2H-indazole is O=S(=O)(CC(F)(F)F)N1CCC(c2[nH]nc3ccc(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)cc23)CC1.
What is the InChIKey of 5-[bis(4-chlorophenyl)methyl]-3-[1-(2,2,2-trifluoroethylsulfonyl)piperidin-4-yl]-2H-indazole?
The InChIKey is ZTWBZZGRZIWCBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24Cl2F3N3O2S/c28-21-6-1-17(2-7-21)25(18-3-8-22(29)9-4-18)20-5-10-24-23(15-20)26(34-33-24)19-11-13-35(14-12-19)38(36,37)16-27(30,31)32/h1-10,15,19,25H,11-14,16H2,(H,33,34).
What are the key properties of 5-[bis(4-chlorophenyl)methyl]-3-[1-(2,2,2-trifluoroethylsulfonyl)piperidin-4-yl]-2H-indazole?
5-[bis(4-chlorophenyl)methyl]-3-[1-(2,2,2-trifluoroethylsulfonyl)piperidin-4-yl]-2H-indazole has a molecular weight of 582.48 g/mol, XLogP of 7.12, 6 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-(2,2,2-trifluoroethylsulfonyl)piperidin-4-yl]-2H-indazole is sourced from PubChem (CID 126617135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).