sodium 4-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-6-fluoro-2-methylbenzimidazol-5-yl]pyrimidin-2-yl]cyclohexane-1-carboxylate

C27H24F3N4NaO3 — CID 118108605

About sodium 4-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-6-fluoro-2-methylbenzimidazol-5-yl]pyrimidin-2-yl]cyclohexane-1-carboxylate

sodium 4-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-6-fluoro-2-methylbenzimidazol-5-yl]pyrimidin-2-yl]cyclohexane-1-carboxylate (PubChem CID 118108605) has the molecular formula C27H24F3N4NaO3 and a molecular weight of 532.50 g/mol. Its IUPAC name is sodium 4-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-6-fluoro-2-methylbenzimidazol-5-yl]pyrimidin-2-yl]cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: sodium 4-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-6-fluoro-2-methylbenzimidazol-5-yl]pyrimidin-2-yl]cyclohexane-1-carboxylate
• PubChem CID: 118108605
• Molecular Formula: C27H24F3N4NaO3
• Molecular Weight: 532.50 g/mol
• Exact Mass: 532.17
• IUPAC Name: sodium 4-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-6-fluoro-2-methylbenzimidazol-5-yl]pyrimidin-2-yl]cyclohexane-1-carboxylate
• SMILES: Cc1nc2cc(F)c(-c3cnc(C4CCC(C(=O)[O-])CC4)nc3)cc2n1Cc1ccccc1OC(F)F.[Na+]
• InChI: InChI=1S/C27H25F3N4O3.Na/c1-15-33-22-11-21(28)20(10-23(22)34(15)14-18-4-2-3-5-24(18)37-27(29)30)19-12-31-25(32-13-19)16-6-8-17(9-7-16)26(35)36;/h2-5,10-13,16-17,27H,6-9,14H2,1H3,(H,35,36);/q;+1/p-1
• InChIKey: ZBGKCDHAWLOXIR-UHFFFAOYSA-M
• XLogP: 1.62
• TPSA: 92.96 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.50
LogP ≤ 5	1.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of sodium 4-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-6-fluoro-2-methylbenzimidazol-5-yl]pyrimidin-2-yl]cyclohexane-1-carboxylate?

The IUPAC name of sodium 4-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-6-fluoro-2-methylbenzimidazol-5-yl]pyrimidin-2-yl]cyclohexane-1-carboxylate (CID 118108605) is sodium 4-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-6-fluoro-2-methylbenzimidazol-5-yl]pyrimidin-2-yl]cyclohexane-1-carboxylate.

What is the SMILES notation for sodium 4-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-6-fluoro-2-methylbenzimidazol-5-yl]pyrimidin-2-yl]cyclohexane-1-carboxylate?

The canonical SMILES for sodium 4-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-6-fluoro-2-methylbenzimidazol-5-yl]pyrimidin-2-yl]cyclohexane-1-carboxylate is Cc1nc2cc(F)c(-c3cnc(C4CCC(C(=O)[O-])CC4)nc3)cc2n1Cc1ccccc1OC(F)F.[Na+].

What is the InChIKey of sodium 4-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-6-fluoro-2-methylbenzimidazol-5-yl]pyrimidin-2-yl]cyclohexane-1-carboxylate?

The InChIKey is ZBGKCDHAWLOXIR-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H25F3N4O3.Na/c1-15-33-22-11-21(28)20(10-23(22)34(15)14-18-4-2-3-5-24(18)37-27(29)30)19-12-31-25(32-13-19)16-6-8-17(9-7-16)26(35)36;/h2-5,10-13,16-17,27H,6-9,14H2,1H3,(H,35,36);/q;+1/p-1.

What are the key properties of sodium 4-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-6-fluoro-2-methylbenzimidazol-5-yl]pyrimidin-2-yl]cyclohexane-1-carboxylate?

sodium 4-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-6-fluoro-2-methylbenzimidazol-5-yl]pyrimidin-2-yl]cyclohexane-1-carboxylate has a molecular weight of 532.50 g/mol, XLogP of 1.62, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 4-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-6-fluoro-2-methylbenzimidazol-5-yl]pyrimidin-2-yl]cyclohexane-1-carboxylate is sourced from PubChem (CID 118108605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).