(1R)-2-[1-[[3-(4,4-difluoropiperidin-1-yl)phenyl]methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid

C33H36F2N4O3 — CID 130177734

IUPAC(1R)-2-[1-[[3-(4,4-difluoropiperidin-1-yl)phenyl]methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid
SMILESCc1ccc(COc2ccc3nc(C4CCCC[C@H]4C(=O)O)n(Cc4cccc(N5CCC(F)(F)CC5)c4)c3c2)nc1
InChIInChI=1S/C33H36F2N4O3/c1-22-9-10-24(36-19-22)21-42-26-11-12-29-30(18-26)39(31(37-29)27-7-2-3-8-28(27)32(40)41)20-23-5-4-6-25(17-23)38-15-13-33(34,35)14-16-38/h4-6,9-12,17-19,27-28H,2-3,7-8,13-16,20-21H2,1H3,(H,40,41)/t27?,28-/m1/s1
InChIKeyVGNOEZDHLFATME-PLYLYKGUSA-N
MW574.67 g/mol
LogP6.96
Rot. Bonds8

About (1R)-2-[1-[[3-(4,4-difluoropiperidin-1-yl)phenyl]methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid

(1R)-2-[1-[[3-(4,4-difluoropiperidin-1-yl)phenyl]methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid (PubChem CID 130177734) has the molecular formula C33H36F2N4O3 and a molecular weight of 574.67 g/mol. Its IUPAC name is (1R)-2-[1-[[3-(4,4-difluoropiperidin-1-yl)phenyl]methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name(1R)-2-[1-[[3-(4,4-difluoropiperidin-1-yl)phenyl]methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid
PubChem CID130177734
Molecular FormulaC33H36F2N4O3
Molecular Weight574.67 g/mol
Exact Mass574.28
IUPAC Name(1R)-2-[1-[[3-(4,4-difluoropiperidin-1-yl)phenyl]methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid
SMILESCc1ccc(COc2ccc3nc(C4CCCC[C@H]4C(=O)O)n(Cc4cccc(N5CCC(F)(F)CC5)c4)c3c2)nc1
InChIInChI=1S/C33H36F2N4O3/c1-22-9-10-24(36-19-22)21-42-26-11-12-29-30(18-26)39(31(37-29)27-7-2-3-8-28(27)32(40)41)20-23-5-4-6-25(17-23)38-15-13-33(34,35)14-16-38/h4-6,9-12,17-19,27-28H,2-3,7-8,13-16,20-21H2,1H3,(H,40,41)/t27?,28-/m1/s1
InChIKeyVGNOEZDHLFATME-PLYLYKGUSA-N
XLogP6.96
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.67
LogP ≤ 56.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1R)-2-[1-[[3-(4,4-difluoropiperidin-1-yl)phenyl]methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of (1R)-2-[1-[[3-(4,4-difluoropiperidin-1-yl)phenyl]methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid (CID 130177734) is (1R)-2-[1-[[3-(4,4-difluoropiperidin-1-yl)phenyl]methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for (1R)-2-[1-[[3-(4,4-difluoropiperidin-1-yl)phenyl]methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for (1R)-2-[1-[[3-(4,4-difluoropiperidin-1-yl)phenyl]methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid is Cc1ccc(COc2ccc3nc(C4CCCC[C@H]4C(=O)O)n(Cc4cccc(N5CCC(F)(F)CC5)c4)c3c2)nc1.
What is the InChIKey of (1R)-2-[1-[[3-(4,4-difluoropiperidin-1-yl)phenyl]methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid?
The InChIKey is VGNOEZDHLFATME-PLYLYKGUSA-N. The full InChI is InChI=1S/C33H36F2N4O3/c1-22-9-10-24(36-19-22)21-42-26-11-12-29-30(18-26)39(31(37-29)27-7-2-3-8-28(27)32(40)41)20-23-5-4-6-25(17-23)38-15-13-33(34,35)14-16-38/h4-6,9-12,17-19,27-28H,2-3,7-8,13-16,20-21H2,1H3,(H,40,41)/t27?,28-/m1/s1.
What are the key properties of (1R)-2-[1-[[3-(4,4-difluoropiperidin-1-yl)phenyl]methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid?
(1R)-2-[1-[[3-(4,4-difluoropiperidin-1-yl)phenyl]methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid has a molecular weight of 574.67 g/mol, XLogP of 6.96, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-2-[1-[[3-(4,4-difluoropiperidin-1-yl)phenyl]methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 130177734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).