2-[4-[4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]cyclohexyl]acetic acid

C28H25F3N2O2 — CID 56959224

IUPAC2-[4-[4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]cyclohexyl]acetic acid
SMILESO=C(O)CC1CCC(c2ccc(-c3ccc(-c4nc5ccc(C(F)(F)F)cc5[nH]4)cc3)cc2)CC1
InChIInChI=1S/C28H25F3N2O2/c29-28(30,31)23-13-14-24-25(16-23)33-27(32-24)22-11-9-21(10-12-22)20-7-5-19(6-8-20)18-3-1-17(2-4-18)15-26(34)35/h5-14,16-18H,1-4,15H2,(H,32,33)(H,34,35)
InChIKeyXIZUPZJXAGWJEG-UHFFFAOYSA-N
MW478.51 g/mol
LogP7.66
Rot. Bonds5

About 2-[4-[4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]cyclohexyl]acetic acid

2-[4-[4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]cyclohexyl]acetic acid (PubChem CID 56959224) has the molecular formula C28H25F3N2O2 and a molecular weight of 478.51 g/mol. Its IUPAC name is 2-[4-[4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]cyclohexyl]acetic acid
PubChem CID56959224
Molecular FormulaC28H25F3N2O2
Molecular Weight478.51 g/mol
Exact Mass478.19
IUPAC Name2-[4-[4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]cyclohexyl]acetic acid
SMILESO=C(O)CC1CCC(c2ccc(-c3ccc(-c4nc5ccc(C(F)(F)F)cc5[nH]4)cc3)cc2)CC1
InChIInChI=1S/C28H25F3N2O2/c29-28(30,31)23-13-14-24-25(16-23)33-27(32-24)22-11-9-21(10-12-22)20-7-5-19(6-8-20)18-3-1-17(2-4-18)15-26(34)35/h5-14,16-18H,1-4,15H2,(H,32,33)(H,34,35)
InChIKeyXIZUPZJXAGWJEG-UHFFFAOYSA-N
XLogP7.66
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.51
LogP ≤ 57.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[4-[4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]cyclohexyl]acetic acid (CID 56959224) is 2-[4-[4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[4-[4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[4-[4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]cyclohexyl]acetic acid is O=C(O)CC1CCC(c2ccc(-c3ccc(-c4nc5ccc(C(F)(F)F)cc5[nH]4)cc3)cc2)CC1.
What is the InChIKey of 2-[4-[4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]cyclohexyl]acetic acid?
The InChIKey is XIZUPZJXAGWJEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F3N2O2/c29-28(30,31)23-13-14-24-25(16-23)33-27(32-24)22-11-9-21(10-12-22)20-7-5-19(6-8-20)18-3-1-17(2-4-18)15-26(34)35/h5-14,16-18H,1-4,15H2,(H,32,33)(H,34,35).
What are the key properties of 2-[4-[4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]cyclohexyl]acetic acid?
2-[4-[4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]cyclohexyl]acetic acid has a molecular weight of 478.51 g/mol, XLogP of 7.66, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]cyclohexyl]acetic acid is sourced from PubChem (CID 56959224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).