2-[cyano-[4-(trifluoromethyl)pyrimidin-2-yl]methylidene]-1,3-dihydrobenzimidazole-5-carboxylic acid

C15H8F3N5O2 — CID 66593275

IUPAC2-[cyano-[4-(trifluoromethyl)pyrimidin-2-yl]methylidene]-1,3-dihydrobenzimidazole-5-carboxylic acid
SMILESN#CC(=C1Nc2ccc(C(=O)O)cc2N1)c1nccc(C(F)(F)F)n1
InChIInChI=1S/C15H8F3N5O2/c16-15(17,18)11-3-4-20-12(23-11)8(6-19)13-21-9-2-1-7(14(24)25)5-10(9)22-13/h1-5,21-22H,(H,24,25)
InChIKeyXAGFBYRFZUWRST-UHFFFAOYSA-N
MW347.26 g/mol
LogP2.92
Rot. Bonds2

About 2-[cyano-[4-(trifluoromethyl)pyrimidin-2-yl]methylidene]-1,3-dihydrobenzimidazole-5-carboxylic acid

2-[cyano-[4-(trifluoromethyl)pyrimidin-2-yl]methylidene]-1,3-dihydrobenzimidazole-5-carboxylic acid (PubChem CID 66593275) has the molecular formula C15H8F3N5O2 and a molecular weight of 347.26 g/mol. Its IUPAC name is 2-[cyano-[4-(trifluoromethyl)pyrimidin-2-yl]methylidene]-1,3-dihydrobenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[cyano-[4-(trifluoromethyl)pyrimidin-2-yl]methylidene]-1,3-dihydrobenzimidazole-5-carboxylic acid
PubChem CID66593275
Molecular FormulaC15H8F3N5O2
Molecular Weight347.26 g/mol
Exact Mass347.06
IUPAC Name2-[cyano-[4-(trifluoromethyl)pyrimidin-2-yl]methylidene]-1,3-dihydrobenzimidazole-5-carboxylic acid
SMILESN#CC(=C1Nc2ccc(C(=O)O)cc2N1)c1nccc(C(F)(F)F)n1
InChIInChI=1S/C15H8F3N5O2/c16-15(17,18)11-3-4-20-12(23-11)8(6-19)13-21-9-2-1-7(14(24)25)5-10(9)22-13/h1-5,21-22H,(H,24,25)
InChIKeyXAGFBYRFZUWRST-UHFFFAOYSA-N
XLogP2.92
TPSA110.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.26
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[cyano-[4-(trifluoromethyl)pyrimidin-2-yl]methylidene]-1,3-dihydrobenzimidazole-5-carboxylic acid?
The IUPAC name of 2-[cyano-[4-(trifluoromethyl)pyrimidin-2-yl]methylidene]-1,3-dihydrobenzimidazole-5-carboxylic acid (CID 66593275) is 2-[cyano-[4-(trifluoromethyl)pyrimidin-2-yl]methylidene]-1,3-dihydrobenzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[cyano-[4-(trifluoromethyl)pyrimidin-2-yl]methylidene]-1,3-dihydrobenzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[cyano-[4-(trifluoromethyl)pyrimidin-2-yl]methylidene]-1,3-dihydrobenzimidazole-5-carboxylic acid is N#CC(=C1Nc2ccc(C(=O)O)cc2N1)c1nccc(C(F)(F)F)n1.
What is the InChIKey of 2-[cyano-[4-(trifluoromethyl)pyrimidin-2-yl]methylidene]-1,3-dihydrobenzimidazole-5-carboxylic acid?
The InChIKey is XAGFBYRFZUWRST-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8F3N5O2/c16-15(17,18)11-3-4-20-12(23-11)8(6-19)13-21-9-2-1-7(14(24)25)5-10(9)22-13/h1-5,21-22H,(H,24,25).
What are the key properties of 2-[cyano-[4-(trifluoromethyl)pyrimidin-2-yl]methylidene]-1,3-dihydrobenzimidazole-5-carboxylic acid?
2-[cyano-[4-(trifluoromethyl)pyrimidin-2-yl]methylidene]-1,3-dihydrobenzimidazole-5-carboxylic acid has a molecular weight of 347.26 g/mol, XLogP of 2.92, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyano-[4-(trifluoromethyl)pyrimidin-2-yl]methylidene]-1,3-dihydrobenzimidazole-5-carboxylic acid is sourced from PubChem (CID 66593275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).