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

C31H35F2N5O3 — CID 130179507

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

(2S)-2-[1-[[3-(4,4-difluoropiperidin-1-yl)phenyl]methyl]-6-[(1-methylpyrazol-3-yl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid (PubChem CID 130179507) has the molecular formula C31H35F2N5O3 and a molecular weight of 563.65 g/mol. Its IUPAC name is (2S)-2-[1-[[3-(4,4-difluoropiperidin-1-yl)phenyl]methyl]-6-[(1-methylpyrazol-3-yl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-2-[1-[[3-(4,4-difluoropiperidin-1-yl)phenyl]methyl]-6-[(1-methylpyrazol-3-yl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid
• PubChem CID: 130179507
• Molecular Formula: C31H35F2N5O3
• Molecular Weight: 563.65 g/mol
• Exact Mass: 563.27
• IUPAC Name: (2S)-2-[1-[[3-(4,4-difluoropiperidin-1-yl)phenyl]methyl]-6-[(1-methylpyrazol-3-yl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid
• SMILES: Cn1ccc(COc2ccc3nc([C@H]4CCCCC4C(=O)O)n(Cc4cccc(N5CCC(F)(F)CC5)c4)c3c2)n1
• InChI: InChI=1S/C31H35F2N5O3/c1-36-14-11-22(35-36)20-41-24-9-10-27-28(18-24)38(29(34-27)25-7-2-3-8-26(25)30(39)40)19-21-5-4-6-23(17-21)37-15-12-31(32,33)13-16-37/h4-6,9-11,14,17-18,25-26H,2-3,7-8,12-13,15-16,19-20H2,1H3,(H,39,40)/t25-,26?/m0/s1
• InChIKey: KADTXNKUFKKIHC-PMCHYTPCSA-N
• XLogP: 5.99
• TPSA: 85.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.65
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[1-[[3-(4,4-difluoropiperidin-1-yl)phenyl]methyl]-6-[(1-methylpyrazol-3-yl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid?

The IUPAC name of (2S)-2-[1-[[3-(4,4-difluoropiperidin-1-yl)phenyl]methyl]-6-[(1-methylpyrazol-3-yl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid (CID 130179507) is (2S)-2-[1-[[3-(4,4-difluoropiperidin-1-yl)phenyl]methyl]-6-[(1-methylpyrazol-3-yl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid.

What is the SMILES notation for (2S)-2-[1-[[3-(4,4-difluoropiperidin-1-yl)phenyl]methyl]-6-[(1-methylpyrazol-3-yl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid?

The canonical SMILES for (2S)-2-[1-[[3-(4,4-difluoropiperidin-1-yl)phenyl]methyl]-6-[(1-methylpyrazol-3-yl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid is Cn1ccc(COc2ccc3nc([C@H]4CCCCC4C(=O)O)n(Cc4cccc(N5CCC(F)(F)CC5)c4)c3c2)n1.

What is the InChIKey of (2S)-2-[1-[[3-(4,4-difluoropiperidin-1-yl)phenyl]methyl]-6-[(1-methylpyrazol-3-yl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid?

The InChIKey is KADTXNKUFKKIHC-PMCHYTPCSA-N. The full InChI is InChI=1S/C31H35F2N5O3/c1-36-14-11-22(35-36)20-41-24-9-10-27-28(18-24)38(29(34-27)25-7-2-3-8-26(25)30(39)40)19-21-5-4-6-23(17-21)37-15-12-31(32,33)13-16-37/h4-6,9-11,14,17-18,25-26H,2-3,7-8,12-13,15-16,19-20H2,1H3,(H,39,40)/t25-,26?/m0/s1.

What are the key properties of (2S)-2-[1-[[3-(4,4-difluoropiperidin-1-yl)phenyl]methyl]-6-[(1-methylpyrazol-3-yl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid?

(2S)-2-[1-[[3-(4,4-difluoropiperidin-1-yl)phenyl]methyl]-6-[(1-methylpyrazol-3-yl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid has a molecular weight of 563.65 g/mol, XLogP of 5.99, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[1-[[3-(4,4-difluoropiperidin-1-yl)phenyl]methyl]-6-[(1-methylpyrazol-3-yl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 130179507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).