methyl 4-[[2-[2-(4-chlorophenyl)-5,6-difluoro-1,3-dihydrobenzimidazol-2-yl]-2-cyclohexylacetyl]amino]-3,5-difluorobenzoate

C29H26ClF4N3O3 — CID 68732838

About methyl 4-[[2-[2-(4-chlorophenyl)-5,6-difluoro-1,3-dihydrobenzimidazol-2-yl]-2-cyclohexylacetyl]amino]-3,5-difluorobenzoate

methyl 4-[[2-[2-(4-chlorophenyl)-5,6-difluoro-1,3-dihydrobenzimidazol-2-yl]-2-cyclohexylacetyl]amino]-3,5-difluorobenzoate (PubChem CID 68732838) has the molecular formula C29H26ClF4N3O3 and a molecular weight of 575.99 g/mol. Its IUPAC name is methyl 4-[[2-[2-(4-chlorophenyl)-5,6-difluoro-1,3-dihydrobenzimidazol-2-yl]-2-cyclohexylacetyl]amino]-3,5-difluorobenzoate.

Molecular Properties

• Compound Name: methyl 4-[[2-[2-(4-chlorophenyl)-5,6-difluoro-1,3-dihydrobenzimidazol-2-yl]-2-cyclohexylacetyl]amino]-3,5-difluorobenzoate
• PubChem CID: 68732838
• Molecular Formula: C29H26ClF4N3O3
• Molecular Weight: 575.99 g/mol
• Exact Mass: 575.16
• IUPAC Name: methyl 4-[[2-[2-(4-chlorophenyl)-5,6-difluoro-1,3-dihydrobenzimidazol-2-yl]-2-cyclohexylacetyl]amino]-3,5-difluorobenzoate
• SMILES: COC(=O)c1cc(F)c(NC(=O)C(C2CCCCC2)C2(c3ccc(Cl)cc3)Nc3cc(F)c(F)cc3N2)c(F)c1
• InChI: InChI=1S/C29H26ClF4N3O3/c1-40-28(39)16-11-21(33)26(22(34)12-16)35-27(38)25(15-5-3-2-4-6-15)29(17-7-9-18(30)10-8-17)36-23-13-19(31)20(32)14-24(23)37-29/h7-15,25,36-37H,2-6H2,1H3,(H,35,38)
• InChIKey: SKSAGRFIAGLRAE-UHFFFAOYSA-N
• XLogP: 7.21
• TPSA: 79.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.99
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[2-(4-chlorophenyl)-5,6-difluoro-1,3-dihydrobenzimidazol-2-yl]-2-cyclohexylacetyl]amino]-3,5-difluorobenzoate?

The IUPAC name of methyl 4-[[2-[2-(4-chlorophenyl)-5,6-difluoro-1,3-dihydrobenzimidazol-2-yl]-2-cyclohexylacetyl]amino]-3,5-difluorobenzoate (CID 68732838) is methyl 4-[[2-[2-(4-chlorophenyl)-5,6-difluoro-1,3-dihydrobenzimidazol-2-yl]-2-cyclohexylacetyl]amino]-3,5-difluorobenzoate.

What is the SMILES notation for methyl 4-[[2-[2-(4-chlorophenyl)-5,6-difluoro-1,3-dihydrobenzimidazol-2-yl]-2-cyclohexylacetyl]amino]-3,5-difluorobenzoate?

The canonical SMILES for methyl 4-[[2-[2-(4-chlorophenyl)-5,6-difluoro-1,3-dihydrobenzimidazol-2-yl]-2-cyclohexylacetyl]amino]-3,5-difluorobenzoate is COC(=O)c1cc(F)c(NC(=O)C(C2CCCCC2)C2(c3ccc(Cl)cc3)Nc3cc(F)c(F)cc3N2)c(F)c1.

What is the InChIKey of methyl 4-[[2-[2-(4-chlorophenyl)-5,6-difluoro-1,3-dihydrobenzimidazol-2-yl]-2-cyclohexylacetyl]amino]-3,5-difluorobenzoate?

The InChIKey is SKSAGRFIAGLRAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClF4N3O3/c1-40-28(39)16-11-21(33)26(22(34)12-16)35-27(38)25(15-5-3-2-4-6-15)29(17-7-9-18(30)10-8-17)36-23-13-19(31)20(32)14-24(23)37-29/h7-15,25,36-37H,2-6H2,1H3,(H,35,38).

What are the key properties of methyl 4-[[2-[2-(4-chlorophenyl)-5,6-difluoro-1,3-dihydrobenzimidazol-2-yl]-2-cyclohexylacetyl]amino]-3,5-difluorobenzoate?

methyl 4-[[2-[2-(4-chlorophenyl)-5,6-difluoro-1,3-dihydrobenzimidazol-2-yl]-2-cyclohexylacetyl]amino]-3,5-difluorobenzoate has a molecular weight of 575.99 g/mol, XLogP of 7.21, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[2-[2-(4-chlorophenyl)-5,6-difluoro-1,3-dihydrobenzimidazol-2-yl]-2-cyclohexylacetyl]amino]-3,5-difluorobenzoate is sourced from PubChem (CID 68732838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).