2-[4-[[2-(hydroxymethyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid

C24H19F3N2O5 — CID 67733349

IUPAC2-[4-[[2-(hydroxymethyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)c1ccccc1-c1ccc(Cn2c(CO)nc3ccccc32)cc1
InChIInChI=1S/C22H18N2O3.C2HF3O2/c25-14-21-23-19-7-3-4-8-20(19)24(21)13-15-9-11-16(12-10-15)17-5-1-2-6-18(17)22(26)27;3-2(4,5)1(6)7/h1-12,25H,13-14H2,(H,26,27);(H,6,7)
InChIKeySUEFGYIQZGJERR-UHFFFAOYSA-N
MW472.42 g/mol
LogP4.58
Rot. Bonds5

About 2-[4-[[2-(hydroxymethyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid

2-[4-[[2-(hydroxymethyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 67733349) has the molecular formula C24H19F3N2O5 and a molecular weight of 472.42 g/mol. Its IUPAC name is 2-[4-[[2-(hydroxymethyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[4-[[2-(hydroxymethyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid
PubChem CID67733349
Molecular FormulaC24H19F3N2O5
Molecular Weight472.42 g/mol
Exact Mass472.12
IUPAC Name2-[4-[[2-(hydroxymethyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)c1ccccc1-c1ccc(Cn2c(CO)nc3ccccc32)cc1
InChIInChI=1S/C22H18N2O3.C2HF3O2/c25-14-21-23-19-7-3-4-8-20(19)24(21)13-15-9-11-16(12-10-15)17-5-1-2-6-18(17)22(26)27;3-2(4,5)1(6)7/h1-12,25H,13-14H2,(H,26,27);(H,6,7)
InChIKeySUEFGYIQZGJERR-UHFFFAOYSA-N
XLogP4.58
TPSA112.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.42
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-(hydroxymethyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[4-[[2-(hydroxymethyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid (CID 67733349) is 2-[4-[[2-(hydroxymethyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[4-[[2-(hydroxymethyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[4-[[2-(hydroxymethyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)c1ccccc1-c1ccc(Cn2c(CO)nc3ccccc32)cc1.
What is the InChIKey of 2-[4-[[2-(hydroxymethyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is SUEFGYIQZGJERR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O3.C2HF3O2/c25-14-21-23-19-7-3-4-8-20(19)24(21)13-15-9-11-16(12-10-15)17-5-1-2-6-18(17)22(26)27;3-2(4,5)1(6)7/h1-12,25H,13-14H2,(H,26,27);(H,6,7).
What are the key properties of 2-[4-[[2-(hydroxymethyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid?
2-[4-[[2-(hydroxymethyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 472.42 g/mol, XLogP of 4.58, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-(hydroxymethyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67733349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).