2-(4-aminophenyl)-1-[3-[2-(4-methoxyphenyl)-5-(trifluoromethyl)benzimidazol-1-yl]propyl]benzimidazole-5-carboxylic acid

C32H26F3N5O3 — CID 16745856

IUPAC2-(4-aminophenyl)-1-[3-[2-(4-methoxyphenyl)-5-(trifluoromethyl)benzimidazol-1-yl]propyl]benzimidazole-5-carboxylic acid
SMILESCOc1ccc(-c2nc3cc(C(F)(F)F)ccc3n2CCCn2c(-c3ccc(N)cc3)nc3cc(C(=O)O)ccc32)cc1
InChIInChI=1S/C32H26F3N5O3/c1-43-24-11-5-20(6-12-24)30-38-26-18-22(32(33,34)35)8-14-28(26)40(30)16-2-15-39-27-13-7-21(31(41)42)17-25(27)37-29(39)19-3-9-23(36)10-4-19/h3-14,17-18H,2,15-16,36H2,1H3,(H,41,42)
InChIKeyUZJIHJVFOHDZRP-UHFFFAOYSA-N
MW585.59 g/mol
LogP7.12
Rot. Bonds8

About 2-(4-aminophenyl)-1-[3-[2-(4-methoxyphenyl)-5-(trifluoromethyl)benzimidazol-1-yl]propyl]benzimidazole-5-carboxylic acid

2-(4-aminophenyl)-1-[3-[2-(4-methoxyphenyl)-5-(trifluoromethyl)benzimidazol-1-yl]propyl]benzimidazole-5-carboxylic acid (PubChem CID 16745856) has the molecular formula C32H26F3N5O3 and a molecular weight of 585.59 g/mol. Its IUPAC name is 2-(4-aminophenyl)-1-[3-[2-(4-methoxyphenyl)-5-(trifluoromethyl)benzimidazol-1-yl]propyl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(4-aminophenyl)-1-[3-[2-(4-methoxyphenyl)-5-(trifluoromethyl)benzimidazol-1-yl]propyl]benzimidazole-5-carboxylic acid
PubChem CID16745856
Molecular FormulaC32H26F3N5O3
Molecular Weight585.59 g/mol
Exact Mass585.20
IUPAC Name2-(4-aminophenyl)-1-[3-[2-(4-methoxyphenyl)-5-(trifluoromethyl)benzimidazol-1-yl]propyl]benzimidazole-5-carboxylic acid
SMILESCOc1ccc(-c2nc3cc(C(F)(F)F)ccc3n2CCCn2c(-c3ccc(N)cc3)nc3cc(C(=O)O)ccc32)cc1
InChIInChI=1S/C32H26F3N5O3/c1-43-24-11-5-20(6-12-24)30-38-26-18-22(32(33,34)35)8-14-28(26)40(30)16-2-15-39-27-13-7-21(31(41)42)17-25(27)37-29(39)19-3-9-23(36)10-4-19/h3-14,17-18H,2,15-16,36H2,1H3,(H,41,42)
InChIKeyUZJIHJVFOHDZRP-UHFFFAOYSA-N
XLogP7.12
TPSA108.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.59
LogP ≤ 57.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[(4-{6-[(2,4-difluorophenyl)methoxy]pyridin-2-yl}piperidin-1-yl)methyl]-1-[(1-ethyl-1H-imidazol-5-yl)methyl]-1H-benzimidazole-6-carboxylic acid
CID 134611223
(2e)-2-(3-Fluoranyl-4-Methoxy-Phenyl)imino-1-[[2-(Trifluoromethyl)phenyl]methyl]-3h-Benzimidazole-5-Carboxylic Acid
CID 25165666
2-(4-methoxyphenylamino)-1-(2-(trifluoromethyl)benzyl)-1H-benzo[d]imidazole-5-carboxylic acid
CID 25164463
KSP Inhibitor, 4g
CID 25164869
2-[4-(Benzyloxy)phenyl]-1-cyclohexyl-1h-benzimidazole-5-carboxylic acid
CID 491098
1-(3-methoxyphenyl)-2-methyl-1H-benzimidazole-5-carboxylic acid
CID 4516609
2-(4-phenoxyphenyl)-3H-benzimidazole-5-carboxylic acid
CID 9923564
2-[4-[Bis(4-fluorophenyl)methoxy]-2-fluoro-phenyl]-1-cyclohexyl-benzimidazole-5-carboxylic acid
CID 10120254
1-Cyclohexyl-2-[4-(5-phenylpentoxy)phenyl]benzimidazole-5-carboxylic acid
CID 10140778
2-[4-(Biphenyl-2-ylmethoxy)-phenyl]-1-cyclohexyl-1H-benzoimidazole-5-carboxylic acid
CID 10141859
2-[4-[Bis(4-chlorophenyl)methoxy]phenyl]-1-cyclohexyl-benzimidazole-5-carboxylic acid
CID 10144617
2-[4-(Biphenyl-2-yloxy)-phenyl]-1-cyclohexyl-1H-benzoimidazole-5-carboxylic acid
CID 10163324

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminophenyl)-1-[3-[2-(4-methoxyphenyl)-5-(trifluoromethyl)benzimidazol-1-yl]propyl]benzimidazole-5-carboxylic acid?
The IUPAC name of 2-(4-aminophenyl)-1-[3-[2-(4-methoxyphenyl)-5-(trifluoromethyl)benzimidazol-1-yl]propyl]benzimidazole-5-carboxylic acid (CID 16745856) is 2-(4-aminophenyl)-1-[3-[2-(4-methoxyphenyl)-5-(trifluoromethyl)benzimidazol-1-yl]propyl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-(4-aminophenyl)-1-[3-[2-(4-methoxyphenyl)-5-(trifluoromethyl)benzimidazol-1-yl]propyl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-(4-aminophenyl)-1-[3-[2-(4-methoxyphenyl)-5-(trifluoromethyl)benzimidazol-1-yl]propyl]benzimidazole-5-carboxylic acid is COc1ccc(-c2nc3cc(C(F)(F)F)ccc3n2CCCn2c(-c3ccc(N)cc3)nc3cc(C(=O)O)ccc32)cc1.
What is the InChIKey of 2-(4-aminophenyl)-1-[3-[2-(4-methoxyphenyl)-5-(trifluoromethyl)benzimidazol-1-yl]propyl]benzimidazole-5-carboxylic acid?
The InChIKey is UZJIHJVFOHDZRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26F3N5O3/c1-43-24-11-5-20(6-12-24)30-38-26-18-22(32(33,34)35)8-14-28(26)40(30)16-2-15-39-27-13-7-21(31(41)42)17-25(27)37-29(39)19-3-9-23(36)10-4-19/h3-14,17-18H,2,15-16,36H2,1H3,(H,41,42).
What are the key properties of 2-(4-aminophenyl)-1-[3-[2-(4-methoxyphenyl)-5-(trifluoromethyl)benzimidazol-1-yl]propyl]benzimidazole-5-carboxylic acid?
2-(4-aminophenyl)-1-[3-[2-(4-methoxyphenyl)-5-(trifluoromethyl)benzimidazol-1-yl]propyl]benzimidazole-5-carboxylic acid has a molecular weight of 585.59 g/mol, XLogP of 7.12, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminophenyl)-1-[3-[2-(4-methoxyphenyl)-5-(trifluoromethyl)benzimidazol-1-yl]propyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 16745856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).