1-[4-[[2-cyclohexyl-2-[5,6-difluoro-2-[(4-fluorophenyl)methoxymethyl]benzimidazol-1-yl]acetyl]amino]phenoxy]cyclopropane-1-carboxylic acid

C33H32F3N3O5 — CID 66810453

About 1-[4-[[2-cyclohexyl-2-[5,6-difluoro-2-[(4-fluorophenyl)methoxymethyl]benzimidazol-1-yl]acetyl]amino]phenoxy]cyclopropane-1-carboxylic acid

1-[4-[[2-cyclohexyl-2-[5,6-difluoro-2-[(4-fluorophenyl)methoxymethyl]benzimidazol-1-yl]acetyl]amino]phenoxy]cyclopropane-1-carboxylic acid (PubChem CID 66810453) has the molecular formula C33H32F3N3O5 and a molecular weight of 607.63 g/mol. Its IUPAC name is 1-[4-[[2-cyclohexyl-2-[5,6-difluoro-2-[(4-fluorophenyl)methoxymethyl]benzimidazol-1-yl]acetyl]amino]phenoxy]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[4-[[2-cyclohexyl-2-[5,6-difluoro-2-[(4-fluorophenyl)methoxymethyl]benzimidazol-1-yl]acetyl]amino]phenoxy]cyclopropane-1-carboxylic acid
• PubChem CID: 66810453
• Molecular Formula: C33H32F3N3O5
• Molecular Weight: 607.63 g/mol
• Exact Mass: 607.23
• IUPAC Name: 1-[4-[[2-cyclohexyl-2-[5,6-difluoro-2-[(4-fluorophenyl)methoxymethyl]benzimidazol-1-yl]acetyl]amino]phenoxy]cyclopropane-1-carboxylic acid
• SMILES: O=C(Nc1ccc(OC2(C(=O)O)CC2)cc1)C(C1CCCCC1)n1c(COCc2ccc(F)cc2)nc2cc(F)c(F)cc21
• InChI: InChI=1S/C33H32F3N3O5/c34-22-8-6-20(7-9-22)18-43-19-29-38-27-16-25(35)26(36)17-28(27)39(29)30(21-4-2-1-3-5-21)31(40)37-23-10-12-24(13-11-23)44-33(14-15-33)32(41)42/h6-13,16-17,21,30H,1-5,14-15,18-19H2,(H,37,40)(H,41,42)
• InChIKey: KASIJSBKNBFMEB-UHFFFAOYSA-N
• XLogP: 6.93
• TPSA: 102.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.63
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-cyclohexyl-2-[5,6-difluoro-2-[(4-fluorophenyl)methoxymethyl]benzimidazol-1-yl]acetyl]amino]phenoxy]cyclopropane-1-carboxylic acid?

The IUPAC name of 1-[4-[[2-cyclohexyl-2-[5,6-difluoro-2-[(4-fluorophenyl)methoxymethyl]benzimidazol-1-yl]acetyl]amino]phenoxy]cyclopropane-1-carboxylic acid (CID 66810453) is 1-[4-[[2-cyclohexyl-2-[5,6-difluoro-2-[(4-fluorophenyl)methoxymethyl]benzimidazol-1-yl]acetyl]amino]phenoxy]cyclopropane-1-carboxylic acid.

What is the SMILES notation for 1-[4-[[2-cyclohexyl-2-[5,6-difluoro-2-[(4-fluorophenyl)methoxymethyl]benzimidazol-1-yl]acetyl]amino]phenoxy]cyclopropane-1-carboxylic acid?

The canonical SMILES for 1-[4-[[2-cyclohexyl-2-[5,6-difluoro-2-[(4-fluorophenyl)methoxymethyl]benzimidazol-1-yl]acetyl]amino]phenoxy]cyclopropane-1-carboxylic acid is O=C(Nc1ccc(OC2(C(=O)O)CC2)cc1)C(C1CCCCC1)n1c(COCc2ccc(F)cc2)nc2cc(F)c(F)cc21.

What is the InChIKey of 1-[4-[[2-cyclohexyl-2-[5,6-difluoro-2-[(4-fluorophenyl)methoxymethyl]benzimidazol-1-yl]acetyl]amino]phenoxy]cyclopropane-1-carboxylic acid?

The InChIKey is KASIJSBKNBFMEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32F3N3O5/c34-22-8-6-20(7-9-22)18-43-19-29-38-27-16-25(35)26(36)17-28(27)39(29)30(21-4-2-1-3-5-21)31(40)37-23-10-12-24(13-11-23)44-33(14-15-33)32(41)42/h6-13,16-17,21,30H,1-5,14-15,18-19H2,(H,37,40)(H,41,42).

What are the key properties of 1-[4-[[2-cyclohexyl-2-[5,6-difluoro-2-[(4-fluorophenyl)methoxymethyl]benzimidazol-1-yl]acetyl]amino]phenoxy]cyclopropane-1-carboxylic acid?

1-[4-[[2-cyclohexyl-2-[5,6-difluoro-2-[(4-fluorophenyl)methoxymethyl]benzimidazol-1-yl]acetyl]amino]phenoxy]cyclopropane-1-carboxylic acid has a molecular weight of 607.63 g/mol, XLogP of 6.93, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[2-cyclohexyl-2-[5,6-difluoro-2-[(4-fluorophenyl)methoxymethyl]benzimidazol-1-yl]acetyl]amino]phenoxy]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 66810453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).