2-[4-[2-butyl-6-(dimethylamino)benzimidazol-1-yl]-2-methylphenyl]benzoic acid;2,2,2-trifluoroacetic acid

C29H30F3N3O4 — CID 67573043

IUPAC2-[4-[2-butyl-6-(dimethylamino)benzimidazol-1-yl]-2-methylphenyl]benzoic acid;2,2,2-trifluoroacetic acid
SMILESCCCCc1nc2ccc(N(C)C)cc2n1-c1ccc(-c2ccccc2C(=O)O)c(C)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H29N3O2.C2HF3O2/c1-5-6-11-26-28-24-15-13-19(29(3)4)17-25(24)30(26)20-12-14-21(18(2)16-20)22-9-7-8-10-23(22)27(31)32;3-2(4,5)1(6)7/h7-10,12-17H,5-6,11H2,1-4H3,(H,31,32);(H,6,7)
InChIKeyRBEQWEQGHORXIO-UHFFFAOYSA-N
MW541.57 g/mol
LogP6.74
Rot. Bonds7

About 2-[4-[2-butyl-6-(dimethylamino)benzimidazol-1-yl]-2-methylphenyl]benzoic acid;2,2,2-trifluoroacetic acid

2-[4-[2-butyl-6-(dimethylamino)benzimidazol-1-yl]-2-methylphenyl]benzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 67573043) has the molecular formula C29H30F3N3O4 and a molecular weight of 541.57 g/mol. Its IUPAC name is 2-[4-[2-butyl-6-(dimethylamino)benzimidazol-1-yl]-2-methylphenyl]benzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[4-[2-butyl-6-(dimethylamino)benzimidazol-1-yl]-2-methylphenyl]benzoic acid;2,2,2-trifluoroacetic acid
PubChem CID67573043
Molecular FormulaC29H30F3N3O4
Molecular Weight541.57 g/mol
Exact Mass541.22
IUPAC Name2-[4-[2-butyl-6-(dimethylamino)benzimidazol-1-yl]-2-methylphenyl]benzoic acid;2,2,2-trifluoroacetic acid
SMILESCCCCc1nc2ccc(N(C)C)cc2n1-c1ccc(-c2ccccc2C(=O)O)c(C)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H29N3O2.C2HF3O2/c1-5-6-11-26-28-24-15-13-19(29(3)4)17-25(24)30(26)20-12-14-21(18(2)16-20)22-9-7-8-10-23(22)27(31)32;3-2(4,5)1(6)7/h7-10,12-17H,5-6,11H2,1-4H3,(H,31,32);(H,6,7)
InChIKeyRBEQWEQGHORXIO-UHFFFAOYSA-N
XLogP6.74
TPSA95.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.57
LogP ≤ 56.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-butyl-6-(dimethylamino)benzimidazol-1-yl]-2-methylphenyl]benzoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[4-[2-butyl-6-(dimethylamino)benzimidazol-1-yl]-2-methylphenyl]benzoic acid;2,2,2-trifluoroacetic acid (CID 67573043) is 2-[4-[2-butyl-6-(dimethylamino)benzimidazol-1-yl]-2-methylphenyl]benzoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[4-[2-butyl-6-(dimethylamino)benzimidazol-1-yl]-2-methylphenyl]benzoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[4-[2-butyl-6-(dimethylamino)benzimidazol-1-yl]-2-methylphenyl]benzoic acid;2,2,2-trifluoroacetic acid is CCCCc1nc2ccc(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-butyl-6-(dimethylamino)benzimidazol-1-yl]-2-methylphenyl]benzoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is RBEQWEQGHORXIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O2.C2HF3O2/c1-5-6-11-26-28-24-15-13-19(29(3)4)17-25(24)30(26)20-12-14-21(18(2)16-20)22-9-7-8-10-23(22)27(31)32;3-2(4,5)1(6)7/h7-10,12-17H,5-6,11H2,1-4H3,(H,31,32);(H,6,7).
What are the key properties of 2-[4-[2-butyl-6-(dimethylamino)benzimidazol-1-yl]-2-methylphenyl]benzoic acid;2,2,2-trifluoroacetic acid?
2-[4-[2-butyl-6-(dimethylamino)benzimidazol-1-yl]-2-methylphenyl]benzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 541.57 g/mol, XLogP of 6.74, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-butyl-6-(dimethylamino)benzimidazol-1-yl]-2-methylphenyl]benzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67573043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).