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

C27H26F3N3O4 — CID 67722009

IUPAC2-[4-(6-amino-2-butylbenzimidazol-1-yl)-2-methylphenyl]benzoic acid;2,2,2-trifluoroacetic acid
SMILESCCCCc1nc2ccc(N)cc2n1-c1ccc(-c2ccccc2C(=O)O)c(C)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H25N3O2.C2HF3O2/c1-3-4-9-24-27-22-13-10-17(26)15-23(22)28(24)18-11-12-19(16(2)14-18)20-7-5-6-8-21(20)25(29)30;3-2(4,5)1(6)7/h5-8,10-15H,3-4,9,26H2,1-2H3,(H,29,30);(H,6,7)
InChIKeyNDFCQQLOTAPIIK-UHFFFAOYSA-N
MW513.52 g/mol
LogP6.26
Rot. Bonds6

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

2-[4-(6-amino-2-butylbenzimidazol-1-yl)-2-methylphenyl]benzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 67722009) 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)-2-methylphenyl]benzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[4-(6-amino-2-butylbenzimidazol-1-yl)-2-methylphenyl]benzoic acid;2,2,2-trifluoroacetic acid
PubChem CID67722009
Molecular FormulaC27H26F3N3O4
Molecular Weight513.52 g/mol
Exact Mass513.19
IUPAC Name2-[4-(6-amino-2-butylbenzimidazol-1-yl)-2-methylphenyl]benzoic acid;2,2,2-trifluoroacetic acid
SMILESCCCCc1nc2ccc(N)cc2n1-c1ccc(-c2ccccc2C(=O)O)c(C)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H25N3O2.C2HF3O2/c1-3-4-9-24-27-22-13-10-17(26)15-23(22)28(24)18-11-12-19(16(2)14-18)20-7-5-6-8-21(20)25(29)30;3-2(4,5)1(6)7/h5-8,10-15H,3-4,9,26H2,1-2H3,(H,29,30);(H,6,7)
InChIKeyNDFCQQLOTAPIIK-UHFFFAOYSA-N
XLogP6.26
TPSA118.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.52
LogP ≤ 56.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(6-amino-2-butylbenzimidazol-1-yl)-2-methylphenyl]benzoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[4-(6-amino-2-butylbenzimidazol-1-yl)-2-methylphenyl]benzoic acid;2,2,2-trifluoroacetic acid (CID 67722009) is 2-[4-(6-amino-2-butylbenzimidazol-1-yl)-2-methylphenyl]benzoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[4-(6-amino-2-butylbenzimidazol-1-yl)-2-methylphenyl]benzoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[4-(6-amino-2-butylbenzimidazol-1-yl)-2-methylphenyl]benzoic acid;2,2,2-trifluoroacetic acid is CCCCc1nc2ccc(N)cc2n1-c1ccc(-c2ccccc2C(=O)O)c(C)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[4-(6-amino-2-butylbenzimidazol-1-yl)-2-methylphenyl]benzoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is NDFCQQLOTAPIIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O2.C2HF3O2/c1-3-4-9-24-27-22-13-10-17(26)15-23(22)28(24)18-11-12-19(16(2)14-18)20-7-5-6-8-21(20)25(29)30;3-2(4,5)1(6)7/h5-8,10-15H,3-4,9,26H2,1-2H3,(H,29,30);(H,6,7).
What are the key properties of 2-[4-(6-amino-2-butylbenzimidazol-1-yl)-2-methylphenyl]benzoic acid;2,2,2-trifluoroacetic acid?
2-[4-(6-amino-2-butylbenzimidazol-1-yl)-2-methylphenyl]benzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 513.52 g/mol, XLogP of 6.26, 6 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)-2-methylphenyl]benzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67722009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).