2-[4-[4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]phenyl]cyclohexyl]acetic acid

C27H24F3N3O2 — CID 56959088

IUPAC2-[4-[4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]phenyl]cyclohexyl]acetic acid
SMILESO=C(O)CC1CCC(c2ccc(-c3ccc(-c4nc5ccc(C(F)(F)F)cc5[nH]4)cn3)cc2)CC1
InChIInChI=1S/C27H24F3N3O2/c28-27(29,30)21-10-12-23-24(14-21)33-26(32-23)20-9-11-22(31-15-20)19-7-5-18(6-8-19)17-3-1-16(2-4-17)13-25(34)35/h5-12,14-17H,1-4,13H2,(H,32,33)(H,34,35)
InChIKeyILZJOSBTGLPYMK-UHFFFAOYSA-N
MW479.50 g/mol
LogP7.06
Rot. Bonds5

About 2-[4-[4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]phenyl]cyclohexyl]acetic acid

2-[4-[4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]phenyl]cyclohexyl]acetic acid (PubChem CID 56959088) has the molecular formula C27H24F3N3O2 and a molecular weight of 479.50 g/mol. Its IUPAC name is 2-[4-[4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]phenyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]phenyl]cyclohexyl]acetic acid
PubChem CID56959088
Molecular FormulaC27H24F3N3O2
Molecular Weight479.50 g/mol
Exact Mass479.18
IUPAC Name2-[4-[4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]phenyl]cyclohexyl]acetic acid
SMILESO=C(O)CC1CCC(c2ccc(-c3ccc(-c4nc5ccc(C(F)(F)F)cc5[nH]4)cn3)cc2)CC1
InChIInChI=1S/C27H24F3N3O2/c28-27(29,30)21-10-12-23-24(14-21)33-26(32-23)20-9-11-22(31-15-20)19-7-5-18(6-8-19)17-3-1-16(2-4-17)13-25(34)35/h5-12,14-17H,1-4,13H2,(H,32,33)(H,34,35)
InChIKeyILZJOSBTGLPYMK-UHFFFAOYSA-N
XLogP7.06
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.50
LogP ≤ 57.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]phenyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[4-[4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]phenyl]cyclohexyl]acetic acid (CID 56959088) is 2-[4-[4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]phenyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[4-[4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]phenyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[4-[4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]phenyl]cyclohexyl]acetic acid is O=C(O)CC1CCC(c2ccc(-c3ccc(-c4nc5ccc(C(F)(F)F)cc5[nH]4)cn3)cc2)CC1.
What is the InChIKey of 2-[4-[4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]phenyl]cyclohexyl]acetic acid?
The InChIKey is ILZJOSBTGLPYMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3N3O2/c28-27(29,30)21-10-12-23-24(14-21)33-26(32-23)20-9-11-22(31-15-20)19-7-5-18(6-8-19)17-3-1-16(2-4-17)13-25(34)35/h5-12,14-17H,1-4,13H2,(H,32,33)(H,34,35).
What are the key properties of 2-[4-[4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]phenyl]cyclohexyl]acetic acid?
2-[4-[4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]phenyl]cyclohexyl]acetic acid has a molecular weight of 479.50 g/mol, XLogP of 7.06, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]phenyl]cyclohexyl]acetic acid is sourced from PubChem (CID 56959088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).