2-[4-[2-but-1-enyl-6-(dimethylcarbamoylamino)benzimidazol-1-yl]-2-methylphenyl]benzoic acid;2,2,2-trifluoroacetic acid

C30H29F3N4O5 — CID 67572586

IUPAC2-[4-[2-but-1-enyl-6-(dimethylcarbamoylamino)benzimidazol-1-yl]-2-methylphenyl]benzoic acid;2,2,2-trifluoroacetic acid
SMILESCCC=Cc1nc2ccc(NC(=O)N(C)C)cc2n1-c1ccc(-c2ccccc2C(=O)O)c(C)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H28N4O3.C2HF3O2/c1-5-6-11-26-30-24-15-12-19(29-28(35)31(3)4)17-25(24)32(26)20-13-14-21(18(2)16-20)22-9-7-8-10-23(22)27(33)34;3-2(4,5)1(6)7/h6-17H,5H2,1-4H3,(H,29,35)(H,33,34);(H,6,7)
InChIKeyKURZVAHZGKVXGY-UHFFFAOYSA-N
MW582.58 g/mol
LogP6.85
Rot. Bonds6

About 2-[4-[2-but-1-enyl-6-(dimethylcarbamoylamino)benzimidazol-1-yl]-2-methylphenyl]benzoic acid;2,2,2-trifluoroacetic acid

2-[4-[2-but-1-enyl-6-(dimethylcarbamoylamino)benzimidazol-1-yl]-2-methylphenyl]benzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 67572586) has the molecular formula C30H29F3N4O5 and a molecular weight of 582.58 g/mol. Its IUPAC name is 2-[4-[2-but-1-enyl-6-(dimethylcarbamoylamino)benzimidazol-1-yl]-2-methylphenyl]benzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[4-[2-but-1-enyl-6-(dimethylcarbamoylamino)benzimidazol-1-yl]-2-methylphenyl]benzoic acid;2,2,2-trifluoroacetic acid
PubChem CID67572586
Molecular FormulaC30H29F3N4O5
Molecular Weight582.58 g/mol
Exact Mass582.21
IUPAC Name2-[4-[2-but-1-enyl-6-(dimethylcarbamoylamino)benzimidazol-1-yl]-2-methylphenyl]benzoic acid;2,2,2-trifluoroacetic acid
SMILESCCC=Cc1nc2ccc(NC(=O)N(C)C)cc2n1-c1ccc(-c2ccccc2C(=O)O)c(C)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H28N4O3.C2HF3O2/c1-5-6-11-26-30-24-15-12-19(29-28(35)31(3)4)17-25(24)32(26)20-13-14-21(18(2)16-20)22-9-7-8-10-23(22)27(33)34;3-2(4,5)1(6)7/h6-17H,5H2,1-4H3,(H,29,35)(H,33,34);(H,6,7)
InChIKeyKURZVAHZGKVXGY-UHFFFAOYSA-N
XLogP6.85
TPSA124.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.58
LogP ≤ 56.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[4-[2-but-1-enyl-6-(dimethylcarbamoylamino)benzimidazol-1-yl]-2-methylphenyl]benzoic acid;2,2,2-trifluoroacetic 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 2-[4-[2-but-1-enyl-6-(dimethylcarbamoylamino)benzimidazol-1-yl]-2-methylphenyl]benzoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[4-[2-but-1-enyl-6-(dimethylcarbamoylamino)benzimidazol-1-yl]-2-methylphenyl]benzoic acid;2,2,2-trifluoroacetic acid (CID 67572586) is 2-[4-[2-but-1-enyl-6-(dimethylcarbamoylamino)benzimidazol-1-yl]-2-methylphenyl]benzoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[4-[2-but-1-enyl-6-(dimethylcarbamoylamino)benzimidazol-1-yl]-2-methylphenyl]benzoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[4-[2-but-1-enyl-6-(dimethylcarbamoylamino)benzimidazol-1-yl]-2-methylphenyl]benzoic acid;2,2,2-trifluoroacetic acid is CCC=Cc1nc2ccc(NC(=O)N(C)C)cc2n1-c1ccc(-c2ccccc2C(=O)O)c(C)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[4-[2-but-1-enyl-6-(dimethylcarbamoylamino)benzimidazol-1-yl]-2-methylphenyl]benzoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is KURZVAHZGKVXGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O3.C2HF3O2/c1-5-6-11-26-30-24-15-12-19(29-28(35)31(3)4)17-25(24)32(26)20-13-14-21(18(2)16-20)22-9-7-8-10-23(22)27(33)34;3-2(4,5)1(6)7/h6-17H,5H2,1-4H3,(H,29,35)(H,33,34);(H,6,7).
What are the key properties of 2-[4-[2-but-1-enyl-6-(dimethylcarbamoylamino)benzimidazol-1-yl]-2-methylphenyl]benzoic acid;2,2,2-trifluoroacetic acid?
2-[4-[2-but-1-enyl-6-(dimethylcarbamoylamino)benzimidazol-1-yl]-2-methylphenyl]benzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 582.58 g/mol, XLogP of 6.85, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-but-1-enyl-6-(dimethylcarbamoylamino)benzimidazol-1-yl]-2-methylphenyl]benzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67572586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).