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

C27H24F2N2O2 — CID 56959512

IUPAC2-[4-[4-[4-(5,6-difluoro-1H-benzimidazol-2-yl)phenyl]phenyl]cyclohexyl]acetic acid
SMILESO=C(O)CC1CCC(c2ccc(-c3ccc(-c4nc5cc(F)c(F)cc5[nH]4)cc3)cc2)CC1
InChIInChI=1S/C27H24F2N2O2/c28-22-14-24-25(15-23(22)29)31-27(30-24)21-11-9-20(10-12-21)19-7-5-18(6-8-19)17-3-1-16(2-4-17)13-26(32)33/h5-12,14-17H,1-4,13H2,(H,30,31)(H,32,33)
InChIKeyYVOJSSCBLRLGGS-UHFFFAOYSA-N
MW446.50 g/mol
LogP6.92
Rot. Bonds5

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

2-[4-[4-[4-(5,6-difluoro-1H-benzimidazol-2-yl)phenyl]phenyl]cyclohexyl]acetic acid (PubChem CID 56959512) has the molecular formula C27H24F2N2O2 and a molecular weight of 446.50 g/mol. Its IUPAC name is 2-[4-[4-[4-(5,6-difluoro-1H-benzimidazol-2-yl)phenyl]phenyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-[4-(5,6-difluoro-1H-benzimidazol-2-yl)phenyl]phenyl]cyclohexyl]acetic acid
PubChem CID56959512
Molecular FormulaC27H24F2N2O2
Molecular Weight446.50 g/mol
Exact Mass446.18
IUPAC Name2-[4-[4-[4-(5,6-difluoro-1H-benzimidazol-2-yl)phenyl]phenyl]cyclohexyl]acetic acid
SMILESO=C(O)CC1CCC(c2ccc(-c3ccc(-c4nc5cc(F)c(F)cc5[nH]4)cc3)cc2)CC1
InChIInChI=1S/C27H24F2N2O2/c28-22-14-24-25(15-23(22)29)31-27(30-24)21-11-9-20(10-12-21)19-7-5-18(6-8-19)17-3-1-16(2-4-17)13-26(32)33/h5-12,14-17H,1-4,13H2,(H,30,31)(H,32,33)
InChIKeyYVOJSSCBLRLGGS-UHFFFAOYSA-N
XLogP6.92
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.50
LogP ≤ 56.92
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-(5,6-difluoro-1H-benzimidazol-2-yl)phenyl]phenyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[4-[4-[4-(5,6-difluoro-1H-benzimidazol-2-yl)phenyl]phenyl]cyclohexyl]acetic acid (CID 56959512) is 2-[4-[4-[4-(5,6-difluoro-1H-benzimidazol-2-yl)phenyl]phenyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[4-[4-[4-(5,6-difluoro-1H-benzimidazol-2-yl)phenyl]phenyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[4-[4-[4-(5,6-difluoro-1H-benzimidazol-2-yl)phenyl]phenyl]cyclohexyl]acetic acid is O=C(O)CC1CCC(c2ccc(-c3ccc(-c4nc5cc(F)c(F)cc5[nH]4)cc3)cc2)CC1.
What is the InChIKey of 2-[4-[4-[4-(5,6-difluoro-1H-benzimidazol-2-yl)phenyl]phenyl]cyclohexyl]acetic acid?
The InChIKey is YVOJSSCBLRLGGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F2N2O2/c28-22-14-24-25(15-23(22)29)31-27(30-24)21-11-9-20(10-12-21)19-7-5-18(6-8-19)17-3-1-16(2-4-17)13-26(32)33/h5-12,14-17H,1-4,13H2,(H,30,31)(H,32,33).
What are the key properties of 2-[4-[4-[4-(5,6-difluoro-1H-benzimidazol-2-yl)phenyl]phenyl]cyclohexyl]acetic acid?
2-[4-[4-[4-(5,6-difluoro-1H-benzimidazol-2-yl)phenyl]phenyl]cyclohexyl]acetic acid has a molecular weight of 446.50 g/mol, XLogP of 6.92, 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-(5,6-difluoro-1H-benzimidazol-2-yl)phenyl]phenyl]cyclohexyl]acetic acid is sourced from PubChem (CID 56959512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).