bis(4-chlorophenyl)-[2-cyclopropyl-7-methoxy-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]benzimidazol-5-yl]methanol

C30H28Cl2F3N3O4S — CID 126616169

IUPACbis(4-chlorophenyl)-[2-cyclopropyl-7-methoxy-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]benzimidazol-5-yl]methanol
SMILESCOc1cc(C(O)(c2ccc(Cl)cc2)c2ccc(Cl)cc2)cc2c1nc(C1CC1)n2C1CCN(S(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C30H28Cl2F3N3O4S/c1-42-26-17-21(29(39,19-4-8-22(31)9-5-19)20-6-10-23(32)11-7-20)16-25-27(26)36-28(18-2-3-18)38(25)24-12-14-37(15-13-24)43(40,41)30(33,34)35/h4-11,16-18,24,39H,2-3,12-15H2,1H3
InChIKeyHHVAOUCQDAZIIC-UHFFFAOYSA-N
MW654.54 g/mol
LogP7.00
Rot. Bonds7

About bis(4-chlorophenyl)-[2-cyclopropyl-7-methoxy-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]benzimidazol-5-yl]methanol

bis(4-chlorophenyl)-[2-cyclopropyl-7-methoxy-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]benzimidazol-5-yl]methanol (PubChem CID 126616169) has the molecular formula C30H28Cl2F3N3O4S and a molecular weight of 654.54 g/mol. Its IUPAC name is bis(4-chlorophenyl)-[2-cyclopropyl-7-methoxy-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]benzimidazol-5-yl]methanol.

Molecular Properties

Compound Namebis(4-chlorophenyl)-[2-cyclopropyl-7-methoxy-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]benzimidazol-5-yl]methanol
PubChem CID126616169
Molecular FormulaC30H28Cl2F3N3O4S
Molecular Weight654.54 g/mol
Exact Mass653.11
IUPAC Namebis(4-chlorophenyl)-[2-cyclopropyl-7-methoxy-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]benzimidazol-5-yl]methanol
SMILESCOc1cc(C(O)(c2ccc(Cl)cc2)c2ccc(Cl)cc2)cc2c1nc(C1CC1)n2C1CCN(S(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C30H28Cl2F3N3O4S/c1-42-26-17-21(29(39,19-4-8-22(31)9-5-19)20-6-10-23(32)11-7-20)16-25-27(26)36-28(18-2-3-18)38(25)24-12-14-37(15-13-24)43(40,41)30(33,34)35/h4-11,16-18,24,39H,2-3,12-15H2,1H3
InChIKeyHHVAOUCQDAZIIC-UHFFFAOYSA-N
XLogP7.00
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.54
LogP ≤ 57.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 bis(4-chlorophenyl)-[2-cyclopropyl-7-methoxy-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]benzimidazol-5-yl]methanol?
The IUPAC name of bis(4-chlorophenyl)-[2-cyclopropyl-7-methoxy-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]benzimidazol-5-yl]methanol (CID 126616169) is bis(4-chlorophenyl)-[2-cyclopropyl-7-methoxy-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]benzimidazol-5-yl]methanol.
What is the SMILES notation for bis(4-chlorophenyl)-[2-cyclopropyl-7-methoxy-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]benzimidazol-5-yl]methanol?
The canonical SMILES for bis(4-chlorophenyl)-[2-cyclopropyl-7-methoxy-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]benzimidazol-5-yl]methanol is COc1cc(C(O)(c2ccc(Cl)cc2)c2ccc(Cl)cc2)cc2c1nc(C1CC1)n2C1CCN(S(=O)(=O)C(F)(F)F)CC1.
What is the InChIKey of bis(4-chlorophenyl)-[2-cyclopropyl-7-methoxy-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]benzimidazol-5-yl]methanol?
The InChIKey is HHVAOUCQDAZIIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28Cl2F3N3O4S/c1-42-26-17-21(29(39,19-4-8-22(31)9-5-19)20-6-10-23(32)11-7-20)16-25-27(26)36-28(18-2-3-18)38(25)24-12-14-37(15-13-24)43(40,41)30(33,34)35/h4-11,16-18,24,39H,2-3,12-15H2,1H3.
What are the key properties of bis(4-chlorophenyl)-[2-cyclopropyl-7-methoxy-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]benzimidazol-5-yl]methanol?
bis(4-chlorophenyl)-[2-cyclopropyl-7-methoxy-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]benzimidazol-5-yl]methanol has a molecular weight of 654.54 g/mol, XLogP of 7.00, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-chlorophenyl)-[2-cyclopropyl-7-methoxy-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]benzimidazol-5-yl]methanol is sourced from PubChem (CID 126616169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).