3-[2-butyl-6-[1-butyl-5-(trifluoromethyl)benzimidazol-2-yl]benzimidazol-1-yl]-2-methyl-6-phenylbenzoic acid

C37H35F3N4O2 — CID 67722912

IUPAC3-[2-butyl-6-[1-butyl-5-(trifluoromethyl)benzimidazol-2-yl]benzimidazol-1-yl]-2-methyl-6-phenylbenzoic acid
SMILESCCCCc1nc2ccc(-c3nc4cc(C(F)(F)F)ccc4n3CCCC)cc2n1-c1ccc(-c2ccccc2)c(C(=O)O)c1C
InChIInChI=1S/C37H35F3N4O2/c1-4-6-13-33-41-28-17-14-25(35-42-29-22-26(37(38,39)40)15-18-31(29)43(35)20-7-5-2)21-32(28)44(33)30-19-16-27(24-11-9-8-10-12-24)34(23(30)3)36(45)46/h8-12,14-19,21-22H,4-7,13,20H2,1-3H3,(H,45,46)
InChIKeyHBQJRAVKHYOPRI-UHFFFAOYSA-N
MW624.71 g/mol
LogP9.88
Rot. Bonds10

About 3-[2-butyl-6-[1-butyl-5-(trifluoromethyl)benzimidazol-2-yl]benzimidazol-1-yl]-2-methyl-6-phenylbenzoic acid

3-[2-butyl-6-[1-butyl-5-(trifluoromethyl)benzimidazol-2-yl]benzimidazol-1-yl]-2-methyl-6-phenylbenzoic acid (PubChem CID 67722912) has the molecular formula C37H35F3N4O2 and a molecular weight of 624.71 g/mol. Its IUPAC name is 3-[2-butyl-6-[1-butyl-5-(trifluoromethyl)benzimidazol-2-yl]benzimidazol-1-yl]-2-methyl-6-phenylbenzoic acid.

Molecular Properties

Compound Name3-[2-butyl-6-[1-butyl-5-(trifluoromethyl)benzimidazol-2-yl]benzimidazol-1-yl]-2-methyl-6-phenylbenzoic acid
PubChem CID67722912
Molecular FormulaC37H35F3N4O2
Molecular Weight624.71 g/mol
Exact Mass624.27
IUPAC Name3-[2-butyl-6-[1-butyl-5-(trifluoromethyl)benzimidazol-2-yl]benzimidazol-1-yl]-2-methyl-6-phenylbenzoic acid
SMILESCCCCc1nc2ccc(-c3nc4cc(C(F)(F)F)ccc4n3CCCC)cc2n1-c1ccc(-c2ccccc2)c(C(=O)O)c1C
InChIInChI=1S/C37H35F3N4O2/c1-4-6-13-33-41-28-17-14-25(35-42-29-22-26(37(38,39)40)15-18-31(29)43(35)20-7-5-2)21-32(28)44(33)30-19-16-27(24-11-9-8-10-12-24)34(23(30)3)36(45)46/h8-12,14-19,21-22H,4-7,13,20H2,1-3H3,(H,45,46)
InChIKeyHBQJRAVKHYOPRI-UHFFFAOYSA-N
XLogP9.88
TPSA72.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.71
LogP ≤ 59.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-butyl-6-(1-hexyl-5-methylbenzimidazol-2-yl)benzimidazol-1-yl]-2-methyl-6-phenylbenzoic acid
CID 67722243
2-phenyl-1-propyl-5-(trifluoromethyl)benzimidazole
CID 46310703
1-butyl-2-[3-(trifluoromethyl)phenyl]benzimidazole
CID 134082335
3-[2-ethyl-6-(6-oxo-1H-pyridazin-3-yl)benzimidazol-1-yl]-2-methyl-6-phenylbenzoic acid
CID 67722199
2-methyl-6-phenyl-3-[2-propyl-6-(pyrrolidine-1-carbonylamino)benzimidazol-1-yl]benzoic acid
CID 67722487
3-[2-butyl-6-[(4-methoxyphenyl)sulfonyl-pentylamino]benzimidazol-1-yl]-2-methyl-6-phenylbenzoic acid
CID 67722643
methyl 3-butyl-2-[4-(trifluoromethyl)phenyl]benzimidazole-5-carboxylate
CID 122212672
1-butyl-5-methoxy-2-[3-(trifluoromethyl)phenyl]benzimidazole
CID 134083798
3-[1-[3-(dibutylamino)propyl]-5-(trifluoromethyl)benzimidazol-2-yl]propan-1-ol
CID 46309614
2-[(4-benzylpiperazin-1-yl)methyl]-1-butyl-5-(trifluoromethyl)benzimidazole
CID 134084220
2-chloro-5-[1-dodecyl-6-(trifluoromethyl)benzimidazol-2-yl]aniline
CID 23460571
2-(4-tert-butylphenyl)-1-pentylbenzimidazole
CID 84571437

Frequently Asked Questions

What is the IUPAC name of 3-[2-butyl-6-[1-butyl-5-(trifluoromethyl)benzimidazol-2-yl]benzimidazol-1-yl]-2-methyl-6-phenylbenzoic acid?
The IUPAC name of 3-[2-butyl-6-[1-butyl-5-(trifluoromethyl)benzimidazol-2-yl]benzimidazol-1-yl]-2-methyl-6-phenylbenzoic acid (CID 67722912) is 3-[2-butyl-6-[1-butyl-5-(trifluoromethyl)benzimidazol-2-yl]benzimidazol-1-yl]-2-methyl-6-phenylbenzoic acid.
What is the SMILES notation for 3-[2-butyl-6-[1-butyl-5-(trifluoromethyl)benzimidazol-2-yl]benzimidazol-1-yl]-2-methyl-6-phenylbenzoic acid?
The canonical SMILES for 3-[2-butyl-6-[1-butyl-5-(trifluoromethyl)benzimidazol-2-yl]benzimidazol-1-yl]-2-methyl-6-phenylbenzoic acid is CCCCc1nc2ccc(-c3nc4cc(C(F)(F)F)ccc4n3CCCC)cc2n1-c1ccc(-c2ccccc2)c(C(=O)O)c1C.
What is the InChIKey of 3-[2-butyl-6-[1-butyl-5-(trifluoromethyl)benzimidazol-2-yl]benzimidazol-1-yl]-2-methyl-6-phenylbenzoic acid?
The InChIKey is HBQJRAVKHYOPRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H35F3N4O2/c1-4-6-13-33-41-28-17-14-25(35-42-29-22-26(37(38,39)40)15-18-31(29)43(35)20-7-5-2)21-32(28)44(33)30-19-16-27(24-11-9-8-10-12-24)34(23(30)3)36(45)46/h8-12,14-19,21-22H,4-7,13,20H2,1-3H3,(H,45,46).
What are the key properties of 3-[2-butyl-6-[1-butyl-5-(trifluoromethyl)benzimidazol-2-yl]benzimidazol-1-yl]-2-methyl-6-phenylbenzoic acid?
3-[2-butyl-6-[1-butyl-5-(trifluoromethyl)benzimidazol-2-yl]benzimidazol-1-yl]-2-methyl-6-phenylbenzoic acid has a molecular weight of 624.71 g/mol, XLogP of 9.88, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-butyl-6-[1-butyl-5-(trifluoromethyl)benzimidazol-2-yl]benzimidazol-1-yl]-2-methyl-6-phenylbenzoic acid is sourced from PubChem (CID 67722912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).