4-[[2-[2-(4-chlorophenyl)-5-fluoro-1,3-dihydrobenzimidazol-2-yl]-2-cyclohexylacetyl]amino]benzoic acid

C28H27ClFN3O3 — CID 68732603

IUPAC4-[[2-[2-(4-chlorophenyl)-5-fluoro-1,3-dihydrobenzimidazol-2-yl]-2-cyclohexylacetyl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)C(C2CCCCC2)C2(c3ccc(Cl)cc3)Nc3ccc(F)cc3N2)cc1
InChIInChI=1S/C28H27ClFN3O3/c29-20-10-8-19(9-11-20)28(32-23-15-12-21(30)16-24(23)33-28)25(17-4-2-1-3-5-17)26(34)31-22-13-6-18(7-14-22)27(35)36/h6-17,25,32-33H,1-5H2,(H,31,34)(H,35,36)
InChIKeyZCYRYUXOIDZIOE-UHFFFAOYSA-N
MW507.99 g/mol
LogP6.70
Rot. Bonds6

About 4-[[2-[2-(4-chlorophenyl)-5-fluoro-1,3-dihydrobenzimidazol-2-yl]-2-cyclohexylacetyl]amino]benzoic acid

4-[[2-[2-(4-chlorophenyl)-5-fluoro-1,3-dihydrobenzimidazol-2-yl]-2-cyclohexylacetyl]amino]benzoic acid (PubChem CID 68732603) has the molecular formula C28H27ClFN3O3 and a molecular weight of 507.99 g/mol. Its IUPAC name is 4-[[2-[2-(4-chlorophenyl)-5-fluoro-1,3-dihydrobenzimidazol-2-yl]-2-cyclohexylacetyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-[2-(4-chlorophenyl)-5-fluoro-1,3-dihydrobenzimidazol-2-yl]-2-cyclohexylacetyl]amino]benzoic acid
PubChem CID68732603
Molecular FormulaC28H27ClFN3O3
Molecular Weight507.99 g/mol
Exact Mass507.17
IUPAC Name4-[[2-[2-(4-chlorophenyl)-5-fluoro-1,3-dihydrobenzimidazol-2-yl]-2-cyclohexylacetyl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)C(C2CCCCC2)C2(c3ccc(Cl)cc3)Nc3ccc(F)cc3N2)cc1
InChIInChI=1S/C28H27ClFN3O3/c29-20-10-8-19(9-11-20)28(32-23-15-12-21(30)16-24(23)33-28)25(17-4-2-1-3-5-17)26(34)31-22-13-6-18(7-14-22)27(35)36/h6-17,25,32-33H,1-5H2,(H,31,34)(H,35,36)
InChIKeyZCYRYUXOIDZIOE-UHFFFAOYSA-N
XLogP6.70
TPSA90.46 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.99
LogP ≤ 56.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[2-(4-chlorophenyl)-5-fluoro-1,3-dihydrobenzimidazol-2-yl]-2-cyclohexylacetyl]amino]benzoic acid?
The IUPAC name of 4-[[2-[2-(4-chlorophenyl)-5-fluoro-1,3-dihydrobenzimidazol-2-yl]-2-cyclohexylacetyl]amino]benzoic acid (CID 68732603) is 4-[[2-[2-(4-chlorophenyl)-5-fluoro-1,3-dihydrobenzimidazol-2-yl]-2-cyclohexylacetyl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-[2-(4-chlorophenyl)-5-fluoro-1,3-dihydrobenzimidazol-2-yl]-2-cyclohexylacetyl]amino]benzoic acid?
The canonical SMILES for 4-[[2-[2-(4-chlorophenyl)-5-fluoro-1,3-dihydrobenzimidazol-2-yl]-2-cyclohexylacetyl]amino]benzoic acid is O=C(O)c1ccc(NC(=O)C(C2CCCCC2)C2(c3ccc(Cl)cc3)Nc3ccc(F)cc3N2)cc1.
What is the InChIKey of 4-[[2-[2-(4-chlorophenyl)-5-fluoro-1,3-dihydrobenzimidazol-2-yl]-2-cyclohexylacetyl]amino]benzoic acid?
The InChIKey is ZCYRYUXOIDZIOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClFN3O3/c29-20-10-8-19(9-11-20)28(32-23-15-12-21(30)16-24(23)33-28)25(17-4-2-1-3-5-17)26(34)31-22-13-6-18(7-14-22)27(35)36/h6-17,25,32-33H,1-5H2,(H,31,34)(H,35,36).
What are the key properties of 4-[[2-[2-(4-chlorophenyl)-5-fluoro-1,3-dihydrobenzimidazol-2-yl]-2-cyclohexylacetyl]amino]benzoic acid?
4-[[2-[2-(4-chlorophenyl)-5-fluoro-1,3-dihydrobenzimidazol-2-yl]-2-cyclohexylacetyl]amino]benzoic acid has a molecular weight of 507.99 g/mol, XLogP of 6.70, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[2-(4-chlorophenyl)-5-fluoro-1,3-dihydrobenzimidazol-2-yl]-2-cyclohexylacetyl]amino]benzoic acid is sourced from PubChem (CID 68732603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).