2-cyclohexyl-2-[2-(2,6-dimethoxy-3-pyridinyl)-5,6-difluorobenzimidazol-1-yl]acetic acid

C22H23F2N3O4 — CID 66619285

IUPAC2-cyclohexyl-2-[2-(2,6-dimethoxy-3-pyridinyl)-5,6-difluorobenzimidazol-1-yl]acetic acid
SMILESCOc1ccc(-c2nc3cc(F)c(F)cc3n2C(C(=O)O)C2CCCCC2)c(OC)n1
InChIInChI=1S/C22H23F2N3O4/c1-30-18-9-8-13(21(26-18)31-2)20-25-16-10-14(23)15(24)11-17(16)27(20)19(22(28)29)12-6-4-3-5-7-12/h8-12,19H,3-7H2,1-2H3,(H,28,29)
InChIKeyIYXLUNYOXCJVMW-UHFFFAOYSA-N
MW431.44 g/mol
LogP4.60
Rot. Bonds6

About 2-cyclohexyl-2-[2-(2,6-dimethoxy-3-pyridinyl)-5,6-difluorobenzimidazol-1-yl]acetic acid

2-cyclohexyl-2-[2-(2,6-dimethoxy-3-pyridinyl)-5,6-difluorobenzimidazol-1-yl]acetic acid (PubChem CID 66619285) has the molecular formula C22H23F2N3O4 and a molecular weight of 431.44 g/mol. Its IUPAC name is 2-cyclohexyl-2-[2-(2,6-dimethoxy-3-pyridinyl)-5,6-difluorobenzimidazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-cyclohexyl-2-[2-(2,6-dimethoxy-3-pyridinyl)-5,6-difluorobenzimidazol-1-yl]acetic acid
PubChem CID66619285
Molecular FormulaC22H23F2N3O4
Molecular Weight431.44 g/mol
Exact Mass431.17
IUPAC Name2-cyclohexyl-2-[2-(2,6-dimethoxy-3-pyridinyl)-5,6-difluorobenzimidazol-1-yl]acetic acid
SMILESCOc1ccc(-c2nc3cc(F)c(F)cc3n2C(C(=O)O)C2CCCCC2)c(OC)n1
InChIInChI=1S/C22H23F2N3O4/c1-30-18-9-8-13(21(26-18)31-2)20-25-16-10-14(23)15(24)11-17(16)27(20)19(22(28)29)12-6-4-3-5-7-12/h8-12,19H,3-7H2,1-2H3,(H,28,29)
InChIKeyIYXLUNYOXCJVMW-UHFFFAOYSA-N
XLogP4.60
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.44
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-2-[2-(2,6-dimethoxy-3-pyridinyl)-5,6-difluorobenzimidazol-1-yl]acetic acid?
The IUPAC name of 2-cyclohexyl-2-[2-(2,6-dimethoxy-3-pyridinyl)-5,6-difluorobenzimidazol-1-yl]acetic acid (CID 66619285) is 2-cyclohexyl-2-[2-(2,6-dimethoxy-3-pyridinyl)-5,6-difluorobenzimidazol-1-yl]acetic acid.
What is the SMILES notation for 2-cyclohexyl-2-[2-(2,6-dimethoxy-3-pyridinyl)-5,6-difluorobenzimidazol-1-yl]acetic acid?
The canonical SMILES for 2-cyclohexyl-2-[2-(2,6-dimethoxy-3-pyridinyl)-5,6-difluorobenzimidazol-1-yl]acetic acid is COc1ccc(-c2nc3cc(F)c(F)cc3n2C(C(=O)O)C2CCCCC2)c(OC)n1.
What is the InChIKey of 2-cyclohexyl-2-[2-(2,6-dimethoxy-3-pyridinyl)-5,6-difluorobenzimidazol-1-yl]acetic acid?
The InChIKey is IYXLUNYOXCJVMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2N3O4/c1-30-18-9-8-13(21(26-18)31-2)20-25-16-10-14(23)15(24)11-17(16)27(20)19(22(28)29)12-6-4-3-5-7-12/h8-12,19H,3-7H2,1-2H3,(H,28,29).
What are the key properties of 2-cyclohexyl-2-[2-(2,6-dimethoxy-3-pyridinyl)-5,6-difluorobenzimidazol-1-yl]acetic acid?
2-cyclohexyl-2-[2-(2,6-dimethoxy-3-pyridinyl)-5,6-difluorobenzimidazol-1-yl]acetic acid has a molecular weight of 431.44 g/mol, XLogP of 4.60, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-2-[2-(2,6-dimethoxy-3-pyridinyl)-5,6-difluorobenzimidazol-1-yl]acetic acid is sourced from PubChem (CID 66619285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).