2-[1-[[5-(4,4-difluoropiperidin-1-yl)-2-fluorophenyl]methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid

C33H35F3N4O3 — CID 118863901

IUPAC2-[1-[[5-(4,4-difluoropiperidin-1-yl)-2-fluorophenyl]methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid
SMILESCc1ccc(COc2ccc3nc(C4CCCCC4C(=O)O)n(Cc4cc(N5CCC(F)(F)CC5)ccc4F)c3c2)nc1
InChIInChI=1S/C33H35F3N4O3/c1-21-6-7-23(37-18-21)20-43-25-9-11-29-30(17-25)40(31(38-29)26-4-2-3-5-27(26)32(41)42)19-22-16-24(8-10-28(22)34)39-14-12-33(35,36)13-15-39/h6-11,16-18,26-27H,2-5,12-15,19-20H2,1H3,(H,41,42)
InChIKeyMOEBHTBNOMXEHY-UHFFFAOYSA-N
MW592.66 g/mol
LogP7.10
Rot. Bonds8

About 2-[1-[[5-(4,4-difluoropiperidin-1-yl)-2-fluorophenyl]methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid

2-[1-[[5-(4,4-difluoropiperidin-1-yl)-2-fluorophenyl]methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid (PubChem CID 118863901) has the molecular formula C33H35F3N4O3 and a molecular weight of 592.66 g/mol. Its IUPAC name is 2-[1-[[5-(4,4-difluoropiperidin-1-yl)-2-fluorophenyl]methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[1-[[5-(4,4-difluoropiperidin-1-yl)-2-fluorophenyl]methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid
PubChem CID118863901
Molecular FormulaC33H35F3N4O3
Molecular Weight592.66 g/mol
Exact Mass592.27
IUPAC Name2-[1-[[5-(4,4-difluoropiperidin-1-yl)-2-fluorophenyl]methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid
SMILESCc1ccc(COc2ccc3nc(C4CCCCC4C(=O)O)n(Cc4cc(N5CCC(F)(F)CC5)ccc4F)c3c2)nc1
InChIInChI=1S/C33H35F3N4O3/c1-21-6-7-23(37-18-21)20-43-25-9-11-29-30(17-25)40(31(38-29)26-4-2-3-5-27(26)32(41)42)19-22-16-24(8-10-28(22)34)39-14-12-33(35,36)13-15-39/h6-11,16-18,26-27H,2-5,12-15,19-20H2,1H3,(H,41,42)
InChIKeyMOEBHTBNOMXEHY-UHFFFAOYSA-N
XLogP7.10
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.66
LogP ≤ 57.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[1-[[5-(4,4-difluoropiperidin-1-yl)-2-fluorophenyl]methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[5-(4,4-difluoropiperidin-1-yl)-2-fluorophenyl]methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of 2-[1-[[5-(4,4-difluoropiperidin-1-yl)-2-fluorophenyl]methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid (CID 118863901) is 2-[1-[[5-(4,4-difluoropiperidin-1-yl)-2-fluorophenyl]methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[1-[[5-(4,4-difluoropiperidin-1-yl)-2-fluorophenyl]methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[1-[[5-(4,4-difluoropiperidin-1-yl)-2-fluorophenyl]methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid is Cc1ccc(COc2ccc3nc(C4CCCCC4C(=O)O)n(Cc4cc(N5CCC(F)(F)CC5)ccc4F)c3c2)nc1.
What is the InChIKey of 2-[1-[[5-(4,4-difluoropiperidin-1-yl)-2-fluorophenyl]methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid?
The InChIKey is MOEBHTBNOMXEHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35F3N4O3/c1-21-6-7-23(37-18-21)20-43-25-9-11-29-30(17-25)40(31(38-29)26-4-2-3-5-27(26)32(41)42)19-22-16-24(8-10-28(22)34)39-14-12-33(35,36)13-15-39/h6-11,16-18,26-27H,2-5,12-15,19-20H2,1H3,(H,41,42).
What are the key properties of 2-[1-[[5-(4,4-difluoropiperidin-1-yl)-2-fluorophenyl]methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid?
2-[1-[[5-(4,4-difluoropiperidin-1-yl)-2-fluorophenyl]methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid has a molecular weight of 592.66 g/mol, XLogP of 7.10, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[5-(4,4-difluoropiperidin-1-yl)-2-fluorophenyl]methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 118863901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).