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

C28H26Cl2F3N3O3S — CID 126616876

IUPAC2-[5-[bis(4-chlorophenyl)methyl]-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indazol-1-yl]ethanol
SMILESO=S(=O)(N1CCC(c2nn(CCO)c3ccc(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)cc23)CC1)C(F)(F)F
InChIInChI=1S/C28H26Cl2F3N3O3S/c29-22-6-1-18(2-7-22)26(19-3-8-23(30)9-4-19)21-5-10-25-24(17-21)27(34-36(25)15-16-37)20-11-13-35(14-12-20)40(38,39)28(31,32)33/h1-10,17,20,26,37H,11-16H2
InChIKeyAMWGNLHUKCGUMT-UHFFFAOYSA-N
MW612.50 g/mol
LogP6.54
Rot. Bonds7

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

2-[5-[bis(4-chlorophenyl)methyl]-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indazol-1-yl]ethanol (PubChem CID 126616876) has the molecular formula C28H26Cl2F3N3O3S and a molecular weight of 612.50 g/mol. Its IUPAC name is 2-[5-[bis(4-chlorophenyl)methyl]-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indazol-1-yl]ethanol.

Molecular Properties

Compound Name2-[5-[bis(4-chlorophenyl)methyl]-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indazol-1-yl]ethanol
PubChem CID126616876
Molecular FormulaC28H26Cl2F3N3O3S
Molecular Weight612.50 g/mol
Exact Mass611.10
IUPAC Name2-[5-[bis(4-chlorophenyl)methyl]-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indazol-1-yl]ethanol
SMILESO=S(=O)(N1CCC(c2nn(CCO)c3ccc(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)cc23)CC1)C(F)(F)F
InChIInChI=1S/C28H26Cl2F3N3O3S/c29-22-6-1-18(2-7-22)26(19-3-8-23(30)9-4-19)21-5-10-25-24(17-21)27(34-36(25)15-16-37)20-11-13-35(14-12-20)40(38,39)28(31,32)33/h1-10,17,20,26,37H,11-16H2
InChIKeyAMWGNLHUKCGUMT-UHFFFAOYSA-N
XLogP6.54
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.50
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-[5-[bis(4-chlorophenyl)methyl]-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indazol-1-yl]ethanol?
The IUPAC name of 2-[5-[bis(4-chlorophenyl)methyl]-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indazol-1-yl]ethanol (CID 126616876) is 2-[5-[bis(4-chlorophenyl)methyl]-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indazol-1-yl]ethanol.
What is the SMILES notation for 2-[5-[bis(4-chlorophenyl)methyl]-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indazol-1-yl]ethanol?
The canonical SMILES for 2-[5-[bis(4-chlorophenyl)methyl]-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indazol-1-yl]ethanol is O=S(=O)(N1CCC(c2nn(CCO)c3ccc(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)cc23)CC1)C(F)(F)F.
What is the InChIKey of 2-[5-[bis(4-chlorophenyl)methyl]-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indazol-1-yl]ethanol?
The InChIKey is AMWGNLHUKCGUMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26Cl2F3N3O3S/c29-22-6-1-18(2-7-22)26(19-3-8-23(30)9-4-19)21-5-10-25-24(17-21)27(34-36(25)15-16-37)20-11-13-35(14-12-20)40(38,39)28(31,32)33/h1-10,17,20,26,37H,11-16H2.
What are the key properties of 2-[5-[bis(4-chlorophenyl)methyl]-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indazol-1-yl]ethanol?
2-[5-[bis(4-chlorophenyl)methyl]-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indazol-1-yl]ethanol has a molecular weight of 612.50 g/mol, XLogP of 6.54, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[bis(4-chlorophenyl)methyl]-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indazol-1-yl]ethanol is sourced from PubChem (CID 126616876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).