[2-cyclobutyl-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]benzimidazol-5-yl]-bis(4-methoxyphenyl)methanol

C32H34F3N3O5S — CID 126616955

IUPAC[2-cyclobutyl-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]benzimidazol-5-yl]-bis(4-methoxyphenyl)methanol
SMILESCOc1ccc(C(O)(c2ccc(OC)cc2)c2ccc3nc(C4CCC4)n(C4CCN(S(=O)(=O)C(F)(F)F)CC4)c3c2)cc1
InChIInChI=1S/C32H34F3N3O5S/c1-42-26-11-6-22(7-12-26)31(39,23-8-13-27(43-2)14-9-23)24-10-15-28-29(20-24)38(30(36-28)21-4-3-5-21)25-16-18-37(19-17-25)44(40,41)32(33,34)35/h6-15,20-21,25,39H,3-5,16-19H2,1-2H3
InChIKeyBZSYIIRLVUPJEG-UHFFFAOYSA-N
MW629.70 g/mol
LogP6.09
Rot. Bonds8

About [2-cyclobutyl-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]benzimidazol-5-yl]-bis(4-methoxyphenyl)methanol

[2-cyclobutyl-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]benzimidazol-5-yl]-bis(4-methoxyphenyl)methanol (PubChem CID 126616955) has the molecular formula C32H34F3N3O5S and a molecular weight of 629.70 g/mol. Its IUPAC name is [2-cyclobutyl-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]benzimidazol-5-yl]-bis(4-methoxyphenyl)methanol.

Molecular Properties

Compound Name[2-cyclobutyl-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]benzimidazol-5-yl]-bis(4-methoxyphenyl)methanol
PubChem CID126616955
Molecular FormulaC32H34F3N3O5S
Molecular Weight629.70 g/mol
Exact Mass629.22
IUPAC Name[2-cyclobutyl-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]benzimidazol-5-yl]-bis(4-methoxyphenyl)methanol
SMILESCOc1ccc(C(O)(c2ccc(OC)cc2)c2ccc3nc(C4CCC4)n(C4CCN(S(=O)(=O)C(F)(F)F)CC4)c3c2)cc1
InChIInChI=1S/C32H34F3N3O5S/c1-42-26-11-6-22(7-12-26)31(39,23-8-13-27(43-2)14-9-23)24-10-15-28-29(20-24)38(30(36-28)21-4-3-5-21)25-16-18-37(19-17-25)44(40,41)32(33,34)35/h6-15,20-21,25,39H,3-5,16-19H2,1-2H3
InChIKeyBZSYIIRLVUPJEG-UHFFFAOYSA-N
XLogP6.09
TPSA93.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.70
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-cyclobutyl-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]benzimidazol-5-yl]-bis(4-methoxyphenyl)methanol?
The IUPAC name of [2-cyclobutyl-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]benzimidazol-5-yl]-bis(4-methoxyphenyl)methanol (CID 126616955) is [2-cyclobutyl-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]benzimidazol-5-yl]-bis(4-methoxyphenyl)methanol.
What is the SMILES notation for [2-cyclobutyl-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]benzimidazol-5-yl]-bis(4-methoxyphenyl)methanol?
The canonical SMILES for [2-cyclobutyl-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]benzimidazol-5-yl]-bis(4-methoxyphenyl)methanol is COc1ccc(C(O)(c2ccc(OC)cc2)c2ccc3nc(C4CCC4)n(C4CCN(S(=O)(=O)C(F)(F)F)CC4)c3c2)cc1.
What is the InChIKey of [2-cyclobutyl-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]benzimidazol-5-yl]-bis(4-methoxyphenyl)methanol?
The InChIKey is BZSYIIRLVUPJEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34F3N3O5S/c1-42-26-11-6-22(7-12-26)31(39,23-8-13-27(43-2)14-9-23)24-10-15-28-29(20-24)38(30(36-28)21-4-3-5-21)25-16-18-37(19-17-25)44(40,41)32(33,34)35/h6-15,20-21,25,39H,3-5,16-19H2,1-2H3.
What are the key properties of [2-cyclobutyl-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]benzimidazol-5-yl]-bis(4-methoxyphenyl)methanol?
[2-cyclobutyl-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]benzimidazol-5-yl]-bis(4-methoxyphenyl)methanol has a molecular weight of 629.70 g/mol, XLogP of 6.09, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-cyclobutyl-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]benzimidazol-5-yl]-bis(4-methoxyphenyl)methanol is sourced from PubChem (CID 126616955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).