2,2-bis(4-chlorophenyl)-2-[2-cyclobutyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]benzimidazol-5-yl]acetic acid

C32H30Cl2F3N3O4S — CID 126616399

IUPAC2,2-bis(4-chlorophenyl)-2-[2-cyclobutyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]benzimidazol-5-yl]acetic acid
SMILESO=C(O)C(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)c1ccc2nc(C3CCC3)n(CC3CCN(S(=O)(=O)C(F)(F)F)CC3)c2c1
InChIInChI=1S/C32H30Cl2F3N3O4S/c33-25-9-4-22(5-10-25)31(30(41)42,23-6-11-26(34)12-7-23)24-8-13-27-28(18-24)40(29(38-27)21-2-1-3-21)19-20-14-16-39(17-15-20)45(43,44)32(35,36)37/h4-13,18,20-21H,1-3,14-17,19H2,(H,41,42)
InChIKeyPZNHBKCZTRSDSZ-UHFFFAOYSA-N
MW680.58 g/mol
LogP7.59
Rot. Bonds8

About 2,2-bis(4-chlorophenyl)-2-[2-cyclobutyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]benzimidazol-5-yl]acetic acid

2,2-bis(4-chlorophenyl)-2-[2-cyclobutyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]benzimidazol-5-yl]acetic acid (PubChem CID 126616399) has the molecular formula C32H30Cl2F3N3O4S and a molecular weight of 680.58 g/mol. Its IUPAC name is 2,2-bis(4-chlorophenyl)-2-[2-cyclobutyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]benzimidazol-5-yl]acetic acid.

Molecular Properties

Compound Name2,2-bis(4-chlorophenyl)-2-[2-cyclobutyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]benzimidazol-5-yl]acetic acid
PubChem CID126616399
Molecular FormulaC32H30Cl2F3N3O4S
Molecular Weight680.58 g/mol
Exact Mass679.13
IUPAC Name2,2-bis(4-chlorophenyl)-2-[2-cyclobutyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]benzimidazol-5-yl]acetic acid
SMILESO=C(O)C(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)c1ccc2nc(C3CCC3)n(CC3CCN(S(=O)(=O)C(F)(F)F)CC3)c2c1
InChIInChI=1S/C32H30Cl2F3N3O4S/c33-25-9-4-22(5-10-25)31(30(41)42,23-6-11-26(34)12-7-23)24-8-13-27-28(18-24)40(29(38-27)21-2-1-3-21)19-20-14-16-39(17-15-20)45(43,44)32(35,36)37/h4-13,18,20-21H,1-3,14-17,19H2,(H,41,42)
InChIKeyPZNHBKCZTRSDSZ-UHFFFAOYSA-N
XLogP7.59
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.58
LogP ≤ 57.59
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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Related Compounds

6-[bis(4-chlorophenyl)methyl]-2-cyclobutyl-1-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]benzimidazole;2,2,2-trifluoroacetic acid
CID 126616155
2,2-bis(4-chlorophenyl)-2-[2-cyclopropyl-3-[(2R)-2-hydroxy-2-phenylethyl]benzimidazol-5-yl]acetic acid
CID 126616469
4-[[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]methyl]-1-(trifluoromethylsulfonyl)piperidin-4-ol
CID 126616250
4-[[6-[bis(4-chlorophenyl)methyl]-2-cyclobutylbenzimidazol-1-yl]methyl]piperidine-1-sulfinic acid
CID 126641338
[2-cyclobutyl-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]benzimidazol-5-yl]-bis(4-methoxyphenyl)methanol
CID 126616955
bis(4-chlorophenyl)-[2-cyclopropyl-7-methoxy-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]benzimidazol-5-yl]methanol
CID 126616169
(4-chlorophenyl)-[3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]-2H-indazol-5-yl]methanone
CID 126617168
2-(6-chloro-2-cyclohexylbenzimidazol-1-yl)ethanol
CID 46308180
2-cyclobutyl-5,6-difluoro-1-(piperidin-4-ylmethyl)benzimidazole
CID 82149737
methyl 4-[4-[[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]methyl]piperidin-1-yl]benzoate
CID 126616481
1-(6-chloro-2-cyclohexylbenzimidazol-1-yl)propan-2-ol
CID 46308315
2-cyclopropyl-3-(2-cyclopropylethyl)benzimidazole-5-carboxylic acid
CID 82773778

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(4-chlorophenyl)-2-[2-cyclobutyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]benzimidazol-5-yl]acetic acid?
The IUPAC name of 2,2-bis(4-chlorophenyl)-2-[2-cyclobutyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]benzimidazol-5-yl]acetic acid (CID 126616399) is 2,2-bis(4-chlorophenyl)-2-[2-cyclobutyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]benzimidazol-5-yl]acetic acid.
What is the SMILES notation for 2,2-bis(4-chlorophenyl)-2-[2-cyclobutyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]benzimidazol-5-yl]acetic acid?
The canonical SMILES for 2,2-bis(4-chlorophenyl)-2-[2-cyclobutyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]benzimidazol-5-yl]acetic acid is O=C(O)C(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)c1ccc2nc(C3CCC3)n(CC3CCN(S(=O)(=O)C(F)(F)F)CC3)c2c1.
What is the InChIKey of 2,2-bis(4-chlorophenyl)-2-[2-cyclobutyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]benzimidazol-5-yl]acetic acid?
The InChIKey is PZNHBKCZTRSDSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30Cl2F3N3O4S/c33-25-9-4-22(5-10-25)31(30(41)42,23-6-11-26(34)12-7-23)24-8-13-27-28(18-24)40(29(38-27)21-2-1-3-21)19-20-14-16-39(17-15-20)45(43,44)32(35,36)37/h4-13,18,20-21H,1-3,14-17,19H2,(H,41,42).
What are the key properties of 2,2-bis(4-chlorophenyl)-2-[2-cyclobutyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]benzimidazol-5-yl]acetic acid?
2,2-bis(4-chlorophenyl)-2-[2-cyclobutyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]benzimidazol-5-yl]acetic acid has a molecular weight of 680.58 g/mol, XLogP of 7.59, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(4-chlorophenyl)-2-[2-cyclobutyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]benzimidazol-5-yl]acetic acid is sourced from PubChem (CID 126616399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).