4-[[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]benzimidazol-2-yl]methyl]-2-ethoxybenzoic acid

C26H20F6N2O3 — CID 142209531

IUPAC4-[[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]benzimidazol-2-yl]methyl]-2-ethoxybenzoic acid
SMILESCCOc1cc(Cc2nc3ccccc3n2Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)ccc1C(=O)O
InChIInChI=1S/C26H20F6N2O3/c1-2-37-22-11-15(7-8-19(22)24(35)36)12-23-33-20-5-3-4-6-21(20)34(23)14-16-9-17(25(27,28)29)13-18(10-16)26(30,31)32/h3-11,13H,2,12,14H2,1H3,(H,35,36)
InChIKeyNRDLCFHSUDJOMT-UHFFFAOYSA-N
MW522.45 g/mol
LogP6.81
Rot. Bonds7

About 4-[[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]benzimidazol-2-yl]methyl]-2-ethoxybenzoic acid

4-[[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]benzimidazol-2-yl]methyl]-2-ethoxybenzoic acid (PubChem CID 142209531) has the molecular formula C26H20F6N2O3 and a molecular weight of 522.45 g/mol. Its IUPAC name is 4-[[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]benzimidazol-2-yl]methyl]-2-ethoxybenzoic acid.

Molecular Properties

Compound Name4-[[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]benzimidazol-2-yl]methyl]-2-ethoxybenzoic acid
PubChem CID142209531
Molecular FormulaC26H20F6N2O3
Molecular Weight522.45 g/mol
Exact Mass522.14
IUPAC Name4-[[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]benzimidazol-2-yl]methyl]-2-ethoxybenzoic acid
SMILESCCOc1cc(Cc2nc3ccccc3n2Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)ccc1C(=O)O
InChIInChI=1S/C26H20F6N2O3/c1-2-37-22-11-15(7-8-19(22)24(35)36)12-23-33-20-5-3-4-6-21(20)34(23)14-16-9-17(25(27,28)29)13-18(10-16)26(30,31)32/h3-11,13H,2,12,14H2,1H3,(H,35,36)
InChIKeyNRDLCFHSUDJOMT-UHFFFAOYSA-N
XLogP6.81
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.45
LogP ≤ 56.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]benzimidazol-2-yl]methyl]-2-ethoxybenzoic acid?
The IUPAC name of 4-[[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]benzimidazol-2-yl]methyl]-2-ethoxybenzoic acid (CID 142209531) is 4-[[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]benzimidazol-2-yl]methyl]-2-ethoxybenzoic acid.
What is the SMILES notation for 4-[[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]benzimidazol-2-yl]methyl]-2-ethoxybenzoic acid?
The canonical SMILES for 4-[[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]benzimidazol-2-yl]methyl]-2-ethoxybenzoic acid is CCOc1cc(Cc2nc3ccccc3n2Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)ccc1C(=O)O.
What is the InChIKey of 4-[[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]benzimidazol-2-yl]methyl]-2-ethoxybenzoic acid?
The InChIKey is NRDLCFHSUDJOMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F6N2O3/c1-2-37-22-11-15(7-8-19(22)24(35)36)12-23-33-20-5-3-4-6-21(20)34(23)14-16-9-17(25(27,28)29)13-18(10-16)26(30,31)32/h3-11,13H,2,12,14H2,1H3,(H,35,36).
What are the key properties of 4-[[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]benzimidazol-2-yl]methyl]-2-ethoxybenzoic acid?
4-[[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]benzimidazol-2-yl]methyl]-2-ethoxybenzoic acid has a molecular weight of 522.45 g/mol, XLogP of 6.81, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]benzimidazol-2-yl]methyl]-2-ethoxybenzoic acid is sourced from PubChem (CID 142209531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).