6-[4-[2-[dihydroxy(thiomorpholin-4-yl)methyl]phenyl]phenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid;2,2,2-trifluoroacetic acid

C28H26F3N3O6S — CID 135313813

IUPAC6-[4-[2-[dihydroxy(thiomorpholin-4-yl)methyl]phenyl]phenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCc1nc2c(C(=O)O)cc(-c3ccc(-c4ccccc4C(O)(O)N4CCSCC4)cc3)cc2[nH]1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H25N3O4S.C2HF3O2/c1-16-27-23-15-19(14-21(25(30)31)24(23)28-16)17-6-8-18(9-7-17)20-4-2-3-5-22(20)26(32,33)29-10-12-34-13-11-29;3-2(4,5)1(6)7/h2-9,14-15,32-33H,10-13H2,1H3,(H,27,28)(H,30,31);(H,6,7)
InChIKeyJFMINMGWAZGETG-UHFFFAOYSA-N
MW589.59 g/mol
LogP4.68
Rot. Bonds5

About 6-[4-[2-[dihydroxy(thiomorpholin-4-yl)methyl]phenyl]phenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid;2,2,2-trifluoroacetic acid

6-[4-[2-[dihydroxy(thiomorpholin-4-yl)methyl]phenyl]phenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 135313813) has the molecular formula C28H26F3N3O6S and a molecular weight of 589.59 g/mol. Its IUPAC name is 6-[4-[2-[dihydroxy(thiomorpholin-4-yl)methyl]phenyl]phenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name6-[4-[2-[dihydroxy(thiomorpholin-4-yl)methyl]phenyl]phenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID135313813
Molecular FormulaC28H26F3N3O6S
Molecular Weight589.59 g/mol
Exact Mass589.15
IUPAC Name6-[4-[2-[dihydroxy(thiomorpholin-4-yl)methyl]phenyl]phenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCc1nc2c(C(=O)O)cc(-c3ccc(-c4ccccc4C(O)(O)N4CCSCC4)cc3)cc2[nH]1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H25N3O4S.C2HF3O2/c1-16-27-23-15-19(14-21(25(30)31)24(23)28-16)17-6-8-18(9-7-17)20-4-2-3-5-22(20)26(32,33)29-10-12-34-13-11-29;3-2(4,5)1(6)7/h2-9,14-15,32-33H,10-13H2,1H3,(H,27,28)(H,30,31);(H,6,7)
InChIKeyJFMINMGWAZGETG-UHFFFAOYSA-N
XLogP4.68
TPSA146.98 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.59
LogP ≤ 54.68
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[2-[dihydroxy(thiomorpholin-4-yl)methyl]phenyl]phenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 6-[4-[2-[dihydroxy(thiomorpholin-4-yl)methyl]phenyl]phenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid;2,2,2-trifluoroacetic acid (CID 135313813) is 6-[4-[2-[dihydroxy(thiomorpholin-4-yl)methyl]phenyl]phenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 6-[4-[2-[dihydroxy(thiomorpholin-4-yl)methyl]phenyl]phenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 6-[4-[2-[dihydroxy(thiomorpholin-4-yl)methyl]phenyl]phenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid;2,2,2-trifluoroacetic acid is Cc1nc2c(C(=O)O)cc(-c3ccc(-c4ccccc4C(O)(O)N4CCSCC4)cc3)cc2[nH]1.O=C(O)C(F)(F)F.
What is the InChIKey of 6-[4-[2-[dihydroxy(thiomorpholin-4-yl)methyl]phenyl]phenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is JFMINMGWAZGETG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O4S.C2HF3O2/c1-16-27-23-15-19(14-21(25(30)31)24(23)28-16)17-6-8-18(9-7-17)20-4-2-3-5-22(20)26(32,33)29-10-12-34-13-11-29;3-2(4,5)1(6)7/h2-9,14-15,32-33H,10-13H2,1H3,(H,27,28)(H,30,31);(H,6,7).
What are the key properties of 6-[4-[2-[dihydroxy(thiomorpholin-4-yl)methyl]phenyl]phenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid;2,2,2-trifluoroacetic acid?
6-[4-[2-[dihydroxy(thiomorpholin-4-yl)methyl]phenyl]phenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 589.59 g/mol, XLogP of 4.68, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[2-[dihydroxy(thiomorpholin-4-yl)methyl]phenyl]phenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 135313813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).