6-[4-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid;2,2,2-trifluoroacetic acid

C22H18F3N3O5 — CID 135313309

IUPAC6-[4-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCc1nc2c(C(=O)O)cc(-c3ccc(-c4nc(C)c(C)o4)cc3)cc2[nH]1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H17N3O3.C2HF3O2/c1-10-11(2)26-19(21-10)14-6-4-13(5-7-14)15-8-16(20(24)25)18-17(9-15)22-12(3)23-18;3-2(4,5)1(6)7/h4-9H,1-3H3,(H,22,23)(H,24,25);(H,6,7)
InChIKeyYQCAPUOPFNCKAX-UHFFFAOYSA-N
MW461.40 g/mol
LogP5.14
Rot. Bonds3

About 6-[4-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid;2,2,2-trifluoroacetic acid

6-[4-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 135313309) has the molecular formula C22H18F3N3O5 and a molecular weight of 461.40 g/mol. Its IUPAC name is 6-[4-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name6-[4-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID135313309
Molecular FormulaC22H18F3N3O5
Molecular Weight461.40 g/mol
Exact Mass461.12
IUPAC Name6-[4-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCc1nc2c(C(=O)O)cc(-c3ccc(-c4nc(C)c(C)o4)cc3)cc2[nH]1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H17N3O3.C2HF3O2/c1-10-11(2)26-19(21-10)14-6-4-13(5-7-14)15-8-16(20(24)25)18-17(9-15)22-12(3)23-18;3-2(4,5)1(6)7/h4-9H,1-3H3,(H,22,23)(H,24,25);(H,6,7)
InChIKeyYQCAPUOPFNCKAX-UHFFFAOYSA-N
XLogP5.14
TPSA129.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.40
LogP ≤ 55.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 6-[4-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid;2,2,2-trifluoroacetic acid (CID 135313309) is 6-[4-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 6-[4-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 6-[4-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid;2,2,2-trifluoroacetic acid is Cc1nc2c(C(=O)O)cc(-c3ccc(-c4nc(C)c(C)o4)cc3)cc2[nH]1.O=C(O)C(F)(F)F.
What is the InChIKey of 6-[4-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is YQCAPUOPFNCKAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O3.C2HF3O2/c1-10-11(2)26-19(21-10)14-6-4-13(5-7-14)15-8-16(20(24)25)18-17(9-15)22-12(3)23-18;3-2(4,5)1(6)7/h4-9H,1-3H3,(H,22,23)(H,24,25);(H,6,7).
What are the key properties of 6-[4-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid;2,2,2-trifluoroacetic acid?
6-[4-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 461.40 g/mol, XLogP of 5.14, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 135313309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).