2-[4-[4-[3-chloro-4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]cyclohexyl]acetic acid

C28H24ClF3N2O2 — CID 56959652

IUPAC2-[4-[4-[3-chloro-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)c(Cl)c3)cc2)CC1
InChIInChI=1S/C28H24ClF3N2O2/c29-23-14-20(19-7-5-18(6-8-19)17-3-1-16(2-4-17)13-26(35)36)9-11-22(23)27-33-24-12-10-21(28(30,31)32)15-25(24)34-27/h5-12,14-17H,1-4,13H2,(H,33,34)(H,35,36)
InChIKeyXKEBIXOZSJAEBO-UHFFFAOYSA-N
MW512.96 g/mol
LogP8.32
Rot. Bonds5

About 2-[4-[4-[3-chloro-4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]cyclohexyl]acetic acid

2-[4-[4-[3-chloro-4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]cyclohexyl]acetic acid (PubChem CID 56959652) has the molecular formula C28H24ClF3N2O2 and a molecular weight of 512.96 g/mol. Its IUPAC name is 2-[4-[4-[3-chloro-4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-[3-chloro-4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]cyclohexyl]acetic acid
PubChem CID56959652
Molecular FormulaC28H24ClF3N2O2
Molecular Weight512.96 g/mol
Exact Mass512.15
IUPAC Name2-[4-[4-[3-chloro-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)c(Cl)c3)cc2)CC1
InChIInChI=1S/C28H24ClF3N2O2/c29-23-14-20(19-7-5-18(6-8-19)17-3-1-16(2-4-17)13-26(35)36)9-11-22(23)27-33-24-12-10-21(28(30,31)32)15-25(24)34-27/h5-12,14-17H,1-4,13H2,(H,33,34)(H,35,36)
InChIKeyXKEBIXOZSJAEBO-UHFFFAOYSA-N
XLogP8.32
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.96
LogP ≤ 58.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[4-[4-[3-methoxy-4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]cycloheptyl]acetic acid
CID 123224973
2-[4-[4-[4-(5,6-difluoro-1H-benzimidazol-2-yl)phenyl]phenyl]cyclohexyl]acetic acid
CID 56959512
2-[4-[4-[4-chloro-5-(6-cyano-1H-benzimidazol-2-yl)-2-pyridinyl]phenyl]cyclohexyl]acetic acid
CID 56960102
2-[4-[4-[5-(6-chloro-1H-benzimidazol-2-yl)pyrazin-2-yl]phenyl]cyclohexyl]acetic acid
CID 56959505
2-[2-chloro-4-(3-chloro-2-pyridinyl)phenyl]-6-(trifluoromethyl)-1H-benzimidazole
CID 11553265
2-[4-[4-[4-(6-fluoro-5-prop-1-enyl-1H-benzimidazol-2-yl)phenyl]phenyl]cycloheptyl]acetic acid
CID 123585785
2-[4-[4-[5-[6-(cyanomethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]phenyl]cyclohexyl]acetic acid
CID 56960661
2-[4-[4-[3-fluoro-4-(6-methylsulfonyl-1H-benzimidazol-2-yl)phenyl]phenyl]cyclohexyl]-N-(2-hydroxyethyl)-N-methylacetamide
CID 123652870
2-(3-chloro-4-iodophenyl)-6-(trifluoromethyl)-1H-benzimidazole
CID 103222495
2-[(3aS,6aR)-5-[1-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]piperidin-4-yl]oxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]acetic acid
CID 71110174
2-[3-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,3-thiazol-2-yl]-3-azaspiro[5.5]undecan-9-yl]acetic acid
CID 56602744
2-[4-[4-[3-fluoro-4-(6-methylsulfonyl-1H-benzimidazol-2-yl)phenyl]phenyl]cyclohexyl]acetaldehyde
CID 123304218

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[3-chloro-4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[4-[4-[3-chloro-4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]cyclohexyl]acetic acid (CID 56959652) is 2-[4-[4-[3-chloro-4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[4-[4-[3-chloro-4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[4-[4-[3-chloro-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)c(Cl)c3)cc2)CC1.
What is the InChIKey of 2-[4-[4-[3-chloro-4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]cyclohexyl]acetic acid?
The InChIKey is XKEBIXOZSJAEBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClF3N2O2/c29-23-14-20(19-7-5-18(6-8-19)17-3-1-16(2-4-17)13-26(35)36)9-11-22(23)27-33-24-12-10-21(28(30,31)32)15-25(24)34-27/h5-12,14-17H,1-4,13H2,(H,33,34)(H,35,36).
What are the key properties of 2-[4-[4-[3-chloro-4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]cyclohexyl]acetic acid?
2-[4-[4-[3-chloro-4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]cyclohexyl]acetic acid has a molecular weight of 512.96 g/mol, XLogP of 8.32, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[3-chloro-4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]cyclohexyl]acetic acid is sourced from PubChem (CID 56959652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).