1-butan-2-yl-6-methoxy-2-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazole-5-carboxylic acid

C21H21F3N2O4 — CID 145226520

IUPAC1-butan-2-yl-6-methoxy-2-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazole-5-carboxylic acid
SMILESCCC(C)n1c(Cc2ccc(OC(F)(F)F)cc2)nc2cc(C(=O)O)c(OC)cc21
InChIInChI=1S/C21H21F3N2O4/c1-4-12(2)26-17-11-18(29-3)15(20(27)28)10-16(17)25-19(26)9-13-5-7-14(8-6-13)30-21(22,23)24/h5-8,10-12H,4,9H2,1-3H3,(H,27,28)
InChIKeyKTEVLMYBIHOIQW-UHFFFAOYSA-N
MW422.40 g/mol
LogP5.20
Rot. Bonds7

About 1-butan-2-yl-6-methoxy-2-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazole-5-carboxylic acid

1-butan-2-yl-6-methoxy-2-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 145226520) has the molecular formula C21H21F3N2O4 and a molecular weight of 422.40 g/mol. Its IUPAC name is 1-butan-2-yl-6-methoxy-2-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name1-butan-2-yl-6-methoxy-2-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazole-5-carboxylic acid
PubChem CID145226520
Molecular FormulaC21H21F3N2O4
Molecular Weight422.40 g/mol
Exact Mass422.15
IUPAC Name1-butan-2-yl-6-methoxy-2-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazole-5-carboxylic acid
SMILESCCC(C)n1c(Cc2ccc(OC(F)(F)F)cc2)nc2cc(C(=O)O)c(OC)cc21
InChIInChI=1S/C21H21F3N2O4/c1-4-12(2)26-17-11-18(29-3)15(20(27)28)10-16(17)25-19(26)9-13-5-7-14(8-6-13)30-21(22,23)24/h5-8,10-12H,4,9H2,1-3H3,(H,27,28)
InChIKeyKTEVLMYBIHOIQW-UHFFFAOYSA-N
XLogP5.20
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.40
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-6-methoxy-2-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazole-5-carboxylic acid?
The IUPAC name of 1-butan-2-yl-6-methoxy-2-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazole-5-carboxylic acid (CID 145226520) is 1-butan-2-yl-6-methoxy-2-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 1-butan-2-yl-6-methoxy-2-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 1-butan-2-yl-6-methoxy-2-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazole-5-carboxylic acid is CCC(C)n1c(Cc2ccc(OC(F)(F)F)cc2)nc2cc(C(=O)O)c(OC)cc21.
What is the InChIKey of 1-butan-2-yl-6-methoxy-2-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazole-5-carboxylic acid?
The InChIKey is KTEVLMYBIHOIQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N2O4/c1-4-12(2)26-17-11-18(29-3)15(20(27)28)10-16(17)25-19(26)9-13-5-7-14(8-6-13)30-21(22,23)24/h5-8,10-12H,4,9H2,1-3H3,(H,27,28).
What are the key properties of 1-butan-2-yl-6-methoxy-2-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazole-5-carboxylic acid?
1-butan-2-yl-6-methoxy-2-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 422.40 g/mol, XLogP of 5.20, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-6-methoxy-2-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 145226520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).