2-[4-[2-[5-(cyclohexylmethyl)-1H-imidazol-2-yl]ethyl]phenyl]-4,5-difluorobenzoic acid

C25H26F2N2O2 — CID 46885311

IUPAC2-[4-[2-[5-(cyclohexylmethyl)-1H-imidazol-2-yl]ethyl]phenyl]-4,5-difluorobenzoic acid
SMILESO=C(O)c1cc(F)c(F)cc1-c1ccc(CCc2ncc(CC3CCCCC3)[nH]2)cc1
InChIInChI=1S/C25H26F2N2O2/c26-22-13-20(21(25(30)31)14-23(22)27)18-9-6-16(7-10-18)8-11-24-28-15-19(29-24)12-17-4-2-1-3-5-17/h6-7,9-10,13-15,17H,1-5,8,11-12H2,(H,28,29)(H,30,31)
InChIKeyWRTOIQWQOCBQCT-UHFFFAOYSA-N
MW424.49 g/mol
LogP5.96
Rot. Bonds7

About 2-[4-[2-[5-(cyclohexylmethyl)-1H-imidazol-2-yl]ethyl]phenyl]-4,5-difluorobenzoic acid

2-[4-[2-[5-(cyclohexylmethyl)-1H-imidazol-2-yl]ethyl]phenyl]-4,5-difluorobenzoic acid (PubChem CID 46885311) has the molecular formula C25H26F2N2O2 and a molecular weight of 424.49 g/mol. Its IUPAC name is 2-[4-[2-[5-(cyclohexylmethyl)-1H-imidazol-2-yl]ethyl]phenyl]-4,5-difluorobenzoic acid.

Molecular Properties

Compound Name2-[4-[2-[5-(cyclohexylmethyl)-1H-imidazol-2-yl]ethyl]phenyl]-4,5-difluorobenzoic acid
PubChem CID46885311
Molecular FormulaC25H26F2N2O2
Molecular Weight424.49 g/mol
Exact Mass424.20
IUPAC Name2-[4-[2-[5-(cyclohexylmethyl)-1H-imidazol-2-yl]ethyl]phenyl]-4,5-difluorobenzoic acid
SMILESO=C(O)c1cc(F)c(F)cc1-c1ccc(CCc2ncc(CC3CCCCC3)[nH]2)cc1
InChIInChI=1S/C25H26F2N2O2/c26-22-13-20(21(25(30)31)14-23(22)27)18-9-6-16(7-10-18)8-11-24-28-15-19(29-24)12-17-4-2-1-3-5-17/h6-7,9-10,13-15,17H,1-5,8,11-12H2,(H,28,29)(H,30,31)
InChIKeyWRTOIQWQOCBQCT-UHFFFAOYSA-N
XLogP5.96
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.49
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[5-(cyclohexylmethyl)-1H-imidazol-2-yl]ethyl]phenyl]-4,5-difluorobenzoic acid?
The IUPAC name of 2-[4-[2-[5-(cyclohexylmethyl)-1H-imidazol-2-yl]ethyl]phenyl]-4,5-difluorobenzoic acid (CID 46885311) is 2-[4-[2-[5-(cyclohexylmethyl)-1H-imidazol-2-yl]ethyl]phenyl]-4,5-difluorobenzoic acid.
What is the SMILES notation for 2-[4-[2-[5-(cyclohexylmethyl)-1H-imidazol-2-yl]ethyl]phenyl]-4,5-difluorobenzoic acid?
The canonical SMILES for 2-[4-[2-[5-(cyclohexylmethyl)-1H-imidazol-2-yl]ethyl]phenyl]-4,5-difluorobenzoic acid is O=C(O)c1cc(F)c(F)cc1-c1ccc(CCc2ncc(CC3CCCCC3)[nH]2)cc1.
What is the InChIKey of 2-[4-[2-[5-(cyclohexylmethyl)-1H-imidazol-2-yl]ethyl]phenyl]-4,5-difluorobenzoic acid?
The InChIKey is WRTOIQWQOCBQCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F2N2O2/c26-22-13-20(21(25(30)31)14-23(22)27)18-9-6-16(7-10-18)8-11-24-28-15-19(29-24)12-17-4-2-1-3-5-17/h6-7,9-10,13-15,17H,1-5,8,11-12H2,(H,28,29)(H,30,31).
What are the key properties of 2-[4-[2-[5-(cyclohexylmethyl)-1H-imidazol-2-yl]ethyl]phenyl]-4,5-difluorobenzoic acid?
2-[4-[2-[5-(cyclohexylmethyl)-1H-imidazol-2-yl]ethyl]phenyl]-4,5-difluorobenzoic acid has a molecular weight of 424.49 g/mol, XLogP of 5.96, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[5-(cyclohexylmethyl)-1H-imidazol-2-yl]ethyl]phenyl]-4,5-difluorobenzoic acid is sourced from PubChem (CID 46885311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).