3-methyl-8-phenyl-2-(trifluoromethyl)-7,8-dihydro-6H-pyrano[2,3-e]benzimidazole-5-carboxylic acid

C19H15F3N2O3 — CID 91324906

IUPAC3-methyl-8-phenyl-2-(trifluoromethyl)-7,8-dihydro-6H-pyrano[2,3-e]benzimidazole-5-carboxylic acid
SMILESCn1c(C(F)(F)F)nc2c3c(c(C(=O)O)cc21)CCC(c1ccccc1)O3
InChIInChI=1S/C19H15F3N2O3/c1-24-13-9-12(17(25)26)11-7-8-14(10-5-3-2-4-6-10)27-16(11)15(13)23-18(24)19(20,21)22/h2-6,9,14H,7-8H2,1H3,(H,25,26)
InChIKeyVABKNHXPXGHPPI-UHFFFAOYSA-N
MW376.33 g/mol
LogP4.36
Rot. Bonds2

About 3-methyl-8-phenyl-2-(trifluoromethyl)-7,8-dihydro-6H-pyrano[2,3-e]benzimidazole-5-carboxylic acid

3-methyl-8-phenyl-2-(trifluoromethyl)-7,8-dihydro-6H-pyrano[2,3-e]benzimidazole-5-carboxylic acid (PubChem CID 91324906) has the molecular formula C19H15F3N2O3 and a molecular weight of 376.33 g/mol. Its IUPAC name is 3-methyl-8-phenyl-2-(trifluoromethyl)-7,8-dihydro-6H-pyrano[2,3-e]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name3-methyl-8-phenyl-2-(trifluoromethyl)-7,8-dihydro-6H-pyrano[2,3-e]benzimidazole-5-carboxylic acid
PubChem CID91324906
Molecular FormulaC19H15F3N2O3
Molecular Weight376.33 g/mol
Exact Mass376.10
IUPAC Name3-methyl-8-phenyl-2-(trifluoromethyl)-7,8-dihydro-6H-pyrano[2,3-e]benzimidazole-5-carboxylic acid
SMILESCn1c(C(F)(F)F)nc2c3c(c(C(=O)O)cc21)CCC(c1ccccc1)O3
InChIInChI=1S/C19H15F3N2O3/c1-24-13-9-12(17(25)26)11-7-8-14(10-5-3-2-4-6-10)27-16(11)15(13)23-18(24)19(20,21)22/h2-6,9,14H,7-8H2,1H3,(H,25,26)
InChIKeyVABKNHXPXGHPPI-UHFFFAOYSA-N
XLogP4.36
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.33
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-8-phenyl-2-(trifluoromethyl)-7,8-dihydro-6H-pyrano[2,3-e]benzimidazole-5-carboxylic acid?
The IUPAC name of 3-methyl-8-phenyl-2-(trifluoromethyl)-7,8-dihydro-6H-pyrano[2,3-e]benzimidazole-5-carboxylic acid (CID 91324906) is 3-methyl-8-phenyl-2-(trifluoromethyl)-7,8-dihydro-6H-pyrano[2,3-e]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 3-methyl-8-phenyl-2-(trifluoromethyl)-7,8-dihydro-6H-pyrano[2,3-e]benzimidazole-5-carboxylic acid?
The canonical SMILES for 3-methyl-8-phenyl-2-(trifluoromethyl)-7,8-dihydro-6H-pyrano[2,3-e]benzimidazole-5-carboxylic acid is Cn1c(C(F)(F)F)nc2c3c(c(C(=O)O)cc21)CCC(c1ccccc1)O3.
What is the InChIKey of 3-methyl-8-phenyl-2-(trifluoromethyl)-7,8-dihydro-6H-pyrano[2,3-e]benzimidazole-5-carboxylic acid?
The InChIKey is VABKNHXPXGHPPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N2O3/c1-24-13-9-12(17(25)26)11-7-8-14(10-5-3-2-4-6-10)27-16(11)15(13)23-18(24)19(20,21)22/h2-6,9,14H,7-8H2,1H3,(H,25,26).
What are the key properties of 3-methyl-8-phenyl-2-(trifluoromethyl)-7,8-dihydro-6H-pyrano[2,3-e]benzimidazole-5-carboxylic acid?
3-methyl-8-phenyl-2-(trifluoromethyl)-7,8-dihydro-6H-pyrano[2,3-e]benzimidazole-5-carboxylic acid has a molecular weight of 376.33 g/mol, XLogP of 4.36, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-8-phenyl-2-(trifluoromethyl)-7,8-dihydro-6H-pyrano[2,3-e]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 91324906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).