6-[bis(4-chlorophenyl)methyl]-2-methyl-1-[(2S)-2-phenylpropyl]benzimidazole;2,2,2-trifluoroacetic acid

C32H27Cl2F3N2O2 — CID 126616260

IUPAC6-[bis(4-chlorophenyl)methyl]-2-methyl-1-[(2S)-2-phenylpropyl]benzimidazole;2,2,2-trifluoroacetic acid
SMILESCc1nc2ccc(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)cc2n1C[C@@H](C)c1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C30H26Cl2N2.C2HF3O2/c1-20(22-6-4-3-5-7-22)19-34-21(2)33-28-17-12-25(18-29(28)34)30(23-8-13-26(31)14-9-23)24-10-15-27(32)16-11-24;3-2(4,5)1(6)7/h3-18,20,30H,19H2,1-2H3;(H,6,7)/t20-;/m1./s1
InChIKeyBLFGKTCLUTVGLR-VEIFNGETSA-N
MW599.48 g/mol
LogP9.27
Rot. Bonds6

About 6-[bis(4-chlorophenyl)methyl]-2-methyl-1-[(2S)-2-phenylpropyl]benzimidazole;2,2,2-trifluoroacetic acid

6-[bis(4-chlorophenyl)methyl]-2-methyl-1-[(2S)-2-phenylpropyl]benzimidazole;2,2,2-trifluoroacetic acid (PubChem CID 126616260) has the molecular formula C32H27Cl2F3N2O2 and a molecular weight of 599.48 g/mol. Its IUPAC name is 6-[bis(4-chlorophenyl)methyl]-2-methyl-1-[(2S)-2-phenylpropyl]benzimidazole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name6-[bis(4-chlorophenyl)methyl]-2-methyl-1-[(2S)-2-phenylpropyl]benzimidazole;2,2,2-trifluoroacetic acid
PubChem CID126616260
Molecular FormulaC32H27Cl2F3N2O2
Molecular Weight599.48 g/mol
Exact Mass598.14
IUPAC Name6-[bis(4-chlorophenyl)methyl]-2-methyl-1-[(2S)-2-phenylpropyl]benzimidazole;2,2,2-trifluoroacetic acid
SMILESCc1nc2ccc(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)cc2n1C[C@@H](C)c1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C30H26Cl2N2.C2HF3O2/c1-20(22-6-4-3-5-7-22)19-34-21(2)33-28-17-12-25(18-29(28)34)30(23-8-13-26(31)14-9-23)24-10-15-27(32)16-11-24;3-2(4,5)1(6)7/h3-18,20,30H,19H2,1-2H3;(H,6,7)/t20-;/m1./s1
InChIKeyBLFGKTCLUTVGLR-VEIFNGETSA-N
XLogP9.27
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.48
LogP ≤ 59.27
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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Related Compounds

6-[bis(4-chlorophenyl)methyl]-1-[2-(3-chlorophenyl)ethyl]-2-ethylbenzimidazole;2,2,2-trifluoroacetic acid
CID 126616362
6-[bis(4-chlorophenyl)methyl]-2-cyclobutyl-1-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]benzimidazole;2,2,2-trifluoroacetic acid
CID 126616155
6-chloro-1-(2-methylpropyl)-2-phenylbenzimidazole
CID 46310887
2-(chloromethyl)-6-fluoro-1-(2-phenylpropyl)benzimidazole
CID 104591930
3-(2-phenylpropyl)benzotriazole-5-carboxylic acid
CID 104591637
5-[[4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidin-1-yl]methyl]-2-fluorobenzoic acid;2,2,2-trifluoroacetic acid
CID 172867461
3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-2-methylquinazolin-4-one
CID 38778947
(1R)-2-(2-methylbenzimidazol-1-yl)-1-phenylethanol
CID 51517940
(2S)-3-(6-bromo-2-methylbenzimidazol-1-yl)-2-methylpropan-1-ol
CID 151353304
2-[[2-(azetidin-3-yl)-3-[2-(3-chlorophenyl)ethyl]benzimidazol-5-yl]-(4-chlorophenyl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid
CID 126616199
4-[[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]methyl]-1-(trifluoromethylsulfonyl)piperidin-4-ol
CID 126616250
2-[2-(4-chlorophenyl)benzimidazol-1-yl]-4-methylpentanoic acid
CID 142760440

Frequently Asked Questions

What is the IUPAC name of 6-[bis(4-chlorophenyl)methyl]-2-methyl-1-[(2S)-2-phenylpropyl]benzimidazole;2,2,2-trifluoroacetic acid?
The IUPAC name of 6-[bis(4-chlorophenyl)methyl]-2-methyl-1-[(2S)-2-phenylpropyl]benzimidazole;2,2,2-trifluoroacetic acid (CID 126616260) is 6-[bis(4-chlorophenyl)methyl]-2-methyl-1-[(2S)-2-phenylpropyl]benzimidazole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 6-[bis(4-chlorophenyl)methyl]-2-methyl-1-[(2S)-2-phenylpropyl]benzimidazole;2,2,2-trifluoroacetic acid?
The canonical SMILES for 6-[bis(4-chlorophenyl)methyl]-2-methyl-1-[(2S)-2-phenylpropyl]benzimidazole;2,2,2-trifluoroacetic acid is Cc1nc2ccc(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)cc2n1C[C@@H](C)c1ccccc1.O=C(O)C(F)(F)F.
What is the InChIKey of 6-[bis(4-chlorophenyl)methyl]-2-methyl-1-[(2S)-2-phenylpropyl]benzimidazole;2,2,2-trifluoroacetic acid?
The InChIKey is BLFGKTCLUTVGLR-VEIFNGETSA-N. The full InChI is InChI=1S/C30H26Cl2N2.C2HF3O2/c1-20(22-6-4-3-5-7-22)19-34-21(2)33-28-17-12-25(18-29(28)34)30(23-8-13-26(31)14-9-23)24-10-15-27(32)16-11-24;3-2(4,5)1(6)7/h3-18,20,30H,19H2,1-2H3;(H,6,7)/t20-;/m1./s1.
What are the key properties of 6-[bis(4-chlorophenyl)methyl]-2-methyl-1-[(2S)-2-phenylpropyl]benzimidazole;2,2,2-trifluoroacetic acid?
6-[bis(4-chlorophenyl)methyl]-2-methyl-1-[(2S)-2-phenylpropyl]benzimidazole;2,2,2-trifluoroacetic acid has a molecular weight of 599.48 g/mol, XLogP of 9.27, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[bis(4-chlorophenyl)methyl]-2-methyl-1-[(2S)-2-phenylpropyl]benzimidazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 126616260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).