2-[4-[[6-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid

C33H27F3N4O2 — CID 15017916

IUPAC2-[4-[[6-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
SMILESCCCc1nc2ccc(-c3nc4cc(C(F)(F)F)ccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C33H27F3N4O2/c1-3-6-30-37-26-15-13-22(31-38-27-18-23(33(34,35)36)14-16-28(27)39(31)2)17-29(26)40(30)19-20-9-11-21(12-10-20)24-7-4-5-8-25(24)32(41)42/h4-5,7-18H,3,6,19H2,1-2H3,(H,41,42)
InChIKeyFGQXLHODMHESRC-UHFFFAOYSA-N
MW568.60 g/mol
LogP7.97
Rot. Bonds7

About 2-[4-[[6-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid

2-[4-[[6-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 15017916) has the molecular formula C33H27F3N4O2 and a molecular weight of 568.60 g/mol. Its IUPAC name is 2-[4-[[6-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[6-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
PubChem CID15017916
Molecular FormulaC33H27F3N4O2
Molecular Weight568.60 g/mol
Exact Mass568.21
IUPAC Name2-[4-[[6-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
SMILESCCCc1nc2ccc(-c3nc4cc(C(F)(F)F)ccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C33H27F3N4O2/c1-3-6-30-37-26-15-13-22(31-38-27-18-23(33(34,35)36)14-16-28(27)39(31)2)17-29(26)40(30)19-20-9-11-21(12-10-20)24-7-4-5-8-25(24)32(41)42/h4-5,7-18H,3,6,19H2,1-2H3,(H,41,42)
InChIKeyFGQXLHODMHESRC-UHFFFAOYSA-N
XLogP7.97
TPSA72.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.60
LogP ≤ 57.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[6-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[6-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid (CID 15017916) is 2-[4-[[6-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[6-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[6-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid is CCCc1nc2ccc(-c3nc4cc(C(F)(F)F)ccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[4-[[6-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid?
The InChIKey is FGQXLHODMHESRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27F3N4O2/c1-3-6-30-37-26-15-13-22(31-38-27-18-23(33(34,35)36)14-16-28(27)39(31)2)17-29(26)40(30)19-20-9-11-21(12-10-20)24-7-4-5-8-25(24)32(41)42/h4-5,7-18H,3,6,19H2,1-2H3,(H,41,42).
What are the key properties of 2-[4-[[6-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid?
2-[4-[[6-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 568.60 g/mol, XLogP of 7.97, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[6-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 15017916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).