4-[1-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]benzimidazol-5-yl]oxycyclohexane-1-carboxylic acid

C23H23F3N2O3 — CID 162676672

IUPAC4-[1-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]benzimidazol-5-yl]oxycyclohexane-1-carboxylic acid
SMILESCn1c(Cc2cccc(C(F)(F)F)c2)nc2cc(OC3CCC(C(=O)O)CC3)ccc21
InChIInChI=1S/C23H23F3N2O3/c1-28-20-10-9-18(31-17-7-5-15(6-8-17)22(29)30)13-19(20)27-21(28)12-14-3-2-4-16(11-14)23(24,25)26/h2-4,9-11,13,15,17H,5-8,12H2,1H3,(H,29,30)
InChIKeyYBVNZHBGFAPTHG-UHFFFAOYSA-N
MW432.44 g/mol
LogP5.21
Rot. Bonds5

About 4-[1-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]benzimidazol-5-yl]oxycyclohexane-1-carboxylic acid

4-[1-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]benzimidazol-5-yl]oxycyclohexane-1-carboxylic acid (PubChem CID 162676672) has the molecular formula C23H23F3N2O3 and a molecular weight of 432.44 g/mol. Its IUPAC name is 4-[1-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]benzimidazol-5-yl]oxycyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[1-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]benzimidazol-5-yl]oxycyclohexane-1-carboxylic acid
PubChem CID162676672
Molecular FormulaC23H23F3N2O3
Molecular Weight432.44 g/mol
Exact Mass432.17
IUPAC Name4-[1-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]benzimidazol-5-yl]oxycyclohexane-1-carboxylic acid
SMILESCn1c(Cc2cccc(C(F)(F)F)c2)nc2cc(OC3CCC(C(=O)O)CC3)ccc21
InChIInChI=1S/C23H23F3N2O3/c1-28-20-10-9-18(31-17-7-5-15(6-8-17)22(29)30)13-19(20)27-21(28)12-14-3-2-4-16(11-14)23(24,25)26/h2-4,9-11,13,15,17H,5-8,12H2,1H3,(H,29,30)
InChIKeyYBVNZHBGFAPTHG-UHFFFAOYSA-N
XLogP5.21
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.44
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[1-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]benzimidazol-5-yl]oxycyclohexane-1-carboxylic acid?
The IUPAC name of 4-[1-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]benzimidazol-5-yl]oxycyclohexane-1-carboxylic acid (CID 162676672) is 4-[1-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]benzimidazol-5-yl]oxycyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[1-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]benzimidazol-5-yl]oxycyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[1-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]benzimidazol-5-yl]oxycyclohexane-1-carboxylic acid is Cn1c(Cc2cccc(C(F)(F)F)c2)nc2cc(OC3CCC(C(=O)O)CC3)ccc21.
What is the InChIKey of 4-[1-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]benzimidazol-5-yl]oxycyclohexane-1-carboxylic acid?
The InChIKey is YBVNZHBGFAPTHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N2O3/c1-28-20-10-9-18(31-17-7-5-15(6-8-17)22(29)30)13-19(20)27-21(28)12-14-3-2-4-16(11-14)23(24,25)26/h2-4,9-11,13,15,17H,5-8,12H2,1H3,(H,29,30).
What are the key properties of 4-[1-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]benzimidazol-5-yl]oxycyclohexane-1-carboxylic acid?
4-[1-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]benzimidazol-5-yl]oxycyclohexane-1-carboxylic acid has a molecular weight of 432.44 g/mol, XLogP of 5.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]benzimidazol-5-yl]oxycyclohexane-1-carboxylic acid is sourced from PubChem (CID 162676672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).