3-[[1-[(3,4-dichlorophenyl)methyl]-2-[3-[3-(trifluoromethyl)phenoxy]phenyl]benzimidazole-5-carbonyl]amino]propanoic acid

C31H22Cl2F3N3O4 — CID 59114892

IUPAC3-[[1-[(3,4-dichlorophenyl)methyl]-2-[3-[3-(trifluoromethyl)phenoxy]phenyl]benzimidazole-5-carbonyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc2c(c1)nc(-c1cccc(Oc3cccc(C(F)(F)F)c3)c1)n2Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C31H22Cl2F3N3O4/c32-24-9-7-18(13-25(24)33)17-39-27-10-8-20(30(42)37-12-11-28(40)41)15-26(27)38-29(39)19-3-1-5-22(14-19)43-23-6-2-4-21(16-23)31(34,35)36/h1-10,13-16H,11-12,17H2,(H,37,42)(H,40,41)
InChIKeyMHOMLKBHYOMUSZ-UHFFFAOYSA-N
MW628.43 g/mol
LogP8.07
Rot. Bonds9

About 3-[[1-[(3,4-dichlorophenyl)methyl]-2-[3-[3-(trifluoromethyl)phenoxy]phenyl]benzimidazole-5-carbonyl]amino]propanoic acid

3-[[1-[(3,4-dichlorophenyl)methyl]-2-[3-[3-(trifluoromethyl)phenoxy]phenyl]benzimidazole-5-carbonyl]amino]propanoic acid (PubChem CID 59114892) has the molecular formula C31H22Cl2F3N3O4 and a molecular weight of 628.43 g/mol. Its IUPAC name is 3-[[1-[(3,4-dichlorophenyl)methyl]-2-[3-[3-(trifluoromethyl)phenoxy]phenyl]benzimidazole-5-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[1-[(3,4-dichlorophenyl)methyl]-2-[3-[3-(trifluoromethyl)phenoxy]phenyl]benzimidazole-5-carbonyl]amino]propanoic acid
PubChem CID59114892
Molecular FormulaC31H22Cl2F3N3O4
Molecular Weight628.43 g/mol
Exact Mass627.09
IUPAC Name3-[[1-[(3,4-dichlorophenyl)methyl]-2-[3-[3-(trifluoromethyl)phenoxy]phenyl]benzimidazole-5-carbonyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc2c(c1)nc(-c1cccc(Oc3cccc(C(F)(F)F)c3)c1)n2Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C31H22Cl2F3N3O4/c32-24-9-7-18(13-25(24)33)17-39-27-10-8-20(30(42)37-12-11-28(40)41)15-26(27)38-29(39)19-3-1-5-22(14-19)43-23-6-2-4-21(16-23)31(34,35)36/h1-10,13-16H,11-12,17H2,(H,37,42)(H,40,41)
InChIKeyMHOMLKBHYOMUSZ-UHFFFAOYSA-N
XLogP8.07
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.43
LogP ≤ 58.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[[1-[(3,4-dichlorophenyl)methyl]-2-[3-[3-(trifluoromethyl)phenoxy]phenyl]benzimidazole-5-carbonyl]amino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[(3,4-dichlorophenyl)methyl]-2-[3-[3-(trifluoromethyl)phenoxy]phenyl]benzimidazole-5-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[[1-[(3,4-dichlorophenyl)methyl]-2-[3-[3-(trifluoromethyl)phenoxy]phenyl]benzimidazole-5-carbonyl]amino]propanoic acid (CID 59114892) is 3-[[1-[(3,4-dichlorophenyl)methyl]-2-[3-[3-(trifluoromethyl)phenoxy]phenyl]benzimidazole-5-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[[1-[(3,4-dichlorophenyl)methyl]-2-[3-[3-(trifluoromethyl)phenoxy]phenyl]benzimidazole-5-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[[1-[(3,4-dichlorophenyl)methyl]-2-[3-[3-(trifluoromethyl)phenoxy]phenyl]benzimidazole-5-carbonyl]amino]propanoic acid is O=C(O)CCNC(=O)c1ccc2c(c1)nc(-c1cccc(Oc3cccc(C(F)(F)F)c3)c1)n2Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3-[[1-[(3,4-dichlorophenyl)methyl]-2-[3-[3-(trifluoromethyl)phenoxy]phenyl]benzimidazole-5-carbonyl]amino]propanoic acid?
The InChIKey is MHOMLKBHYOMUSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22Cl2F3N3O4/c32-24-9-7-18(13-25(24)33)17-39-27-10-8-20(30(42)37-12-11-28(40)41)15-26(27)38-29(39)19-3-1-5-22(14-19)43-23-6-2-4-21(16-23)31(34,35)36/h1-10,13-16H,11-12,17H2,(H,37,42)(H,40,41).
What are the key properties of 3-[[1-[(3,4-dichlorophenyl)methyl]-2-[3-[3-(trifluoromethyl)phenoxy]phenyl]benzimidazole-5-carbonyl]amino]propanoic acid?
3-[[1-[(3,4-dichlorophenyl)methyl]-2-[3-[3-(trifluoromethyl)phenoxy]phenyl]benzimidazole-5-carbonyl]amino]propanoic acid has a molecular weight of 628.43 g/mol, XLogP of 8.07, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[(3,4-dichlorophenyl)methyl]-2-[3-[3-(trifluoromethyl)phenoxy]phenyl]benzimidazole-5-carbonyl]amino]propanoic acid is sourced from PubChem (CID 59114892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).