2-[4-[(6-amino-2-butylbenzimidazol-1-yl)methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid

C27H26F3N3O4 — CID 67722006

IUPAC2-[4-[(6-amino-2-butylbenzimidazol-1-yl)methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid
SMILESCCCCc1nc2ccc(N)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H25N3O2.C2HF3O2/c1-2-3-8-24-27-22-14-13-19(26)15-23(22)28(24)16-17-9-11-18(12-10-17)20-6-4-5-7-21(20)25(29)30;3-2(4,5)1(6)7/h4-7,9-15H,2-3,8,16,26H2,1H3,(H,29,30);(H,6,7)
InChIKeyBNOUFDBBMMHXGY-UHFFFAOYSA-N
MW513.52 g/mol
LogP6.01
Rot. Bonds7

About 2-[4-[(6-amino-2-butylbenzimidazol-1-yl)methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid

2-[4-[(6-amino-2-butylbenzimidazol-1-yl)methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 67722006) has the molecular formula C27H26F3N3O4 and a molecular weight of 513.52 g/mol. Its IUPAC name is 2-[4-[(6-amino-2-butylbenzimidazol-1-yl)methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[4-[(6-amino-2-butylbenzimidazol-1-yl)methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid
PubChem CID67722006
Molecular FormulaC27H26F3N3O4
Molecular Weight513.52 g/mol
Exact Mass513.19
IUPAC Name2-[4-[(6-amino-2-butylbenzimidazol-1-yl)methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid
SMILESCCCCc1nc2ccc(N)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H25N3O2.C2HF3O2/c1-2-3-8-24-27-22-14-13-19(26)15-23(22)28(24)16-17-9-11-18(12-10-17)20-6-4-5-7-21(20)25(29)30;3-2(4,5)1(6)7/h4-7,9-15H,2-3,8,16,26H2,1H3,(H,29,30);(H,6,7)
InChIKeyBNOUFDBBMMHXGY-UHFFFAOYSA-N
XLogP6.01
TPSA118.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.52
LogP ≤ 56.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[4-[(6-amino-2-butylbenzimidazol-1-yl)methyl]phenyl]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-[(6-amino-2-butylbenzimidazol-1-yl)methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[4-[(6-amino-2-butylbenzimidazol-1-yl)methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid (CID 67722006) is 2-[4-[(6-amino-2-butylbenzimidazol-1-yl)methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[4-[(6-amino-2-butylbenzimidazol-1-yl)methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[4-[(6-amino-2-butylbenzimidazol-1-yl)methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid is CCCCc1nc2ccc(N)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[4-[(6-amino-2-butylbenzimidazol-1-yl)methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is BNOUFDBBMMHXGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O2.C2HF3O2/c1-2-3-8-24-27-22-14-13-19(26)15-23(22)28(24)16-17-9-11-18(12-10-17)20-6-4-5-7-21(20)25(29)30;3-2(4,5)1(6)7/h4-7,9-15H,2-3,8,16,26H2,1H3,(H,29,30);(H,6,7).
What are the key properties of 2-[4-[(6-amino-2-butylbenzimidazol-1-yl)methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid?
2-[4-[(6-amino-2-butylbenzimidazol-1-yl)methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 513.52 g/mol, XLogP of 6.01, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(6-amino-2-butylbenzimidazol-1-yl)methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67722006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).