(2S)-1-[[2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-5-fluorophenyl]methyl]piperidine-2-carboxylic acid

C36H34FN3O6 — CID 118441456

About (2S)-1-[[2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-5-fluorophenyl]methyl]piperidine-2-carboxylic acid

(2S)-1-[[2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-5-fluorophenyl]methyl]piperidine-2-carboxylic acid (PubChem CID 118441456) has the molecular formula C36H34FN3O6 and a molecular weight of 623.68 g/mol. Its IUPAC name is (2S)-1-[[2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-5-fluorophenyl]methyl]piperidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-1-[[2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-5-fluorophenyl]methyl]piperidine-2-carboxylic acid
• PubChem CID: 118441456
• Molecular Formula: C36H34FN3O6
• Molecular Weight: 623.68 g/mol
• Exact Mass: 623.24
• IUPAC Name: (2S)-1-[[2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-5-fluorophenyl]methyl]piperidine-2-carboxylic acid
• SMILES: Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CN3CCCC[C@H]3C(=O)O)cc2F)cccc1-c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C36H34FN3O6/c1-23-27(5-4-6-29(23)26-8-9-32-35(15-26)44-12-11-43-32)22-46-34-16-33(45-21-25-13-24(17-38)18-39-19-25)28(14-30(34)37)20-40-10-3-2-7-31(40)36(41)42/h4-6,8-9,13-16,18-19,31H,2-3,7,10-12,20-22H2,1H3,(H,41,42)/t31-/m0/s1
• InChIKey: YQBLZFGEWIUGLZ-HKBQPEDESA-N
• XLogP: 6.44
• TPSA: 114.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.68
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-5-fluorophenyl]methyl]piperidine-2-carboxylic acid?

The IUPAC name of (2S)-1-[[2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-5-fluorophenyl]methyl]piperidine-2-carboxylic acid (CID 118441456) is (2S)-1-[[2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-5-fluorophenyl]methyl]piperidine-2-carboxylic acid.

What is the SMILES notation for (2S)-1-[[2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-5-fluorophenyl]methyl]piperidine-2-carboxylic acid?

The canonical SMILES for (2S)-1-[[2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-5-fluorophenyl]methyl]piperidine-2-carboxylic acid is Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CN3CCCC[C@H]3C(=O)O)cc2F)cccc1-c1ccc2c(c1)OCCO2.

What is the InChIKey of (2S)-1-[[2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-5-fluorophenyl]methyl]piperidine-2-carboxylic acid?

The InChIKey is YQBLZFGEWIUGLZ-HKBQPEDESA-N. The full InChI is InChI=1S/C36H34FN3O6/c1-23-27(5-4-6-29(23)26-8-9-32-35(15-26)44-12-11-43-32)22-46-34-16-33(45-21-25-13-24(17-38)18-39-19-25)28(14-30(34)37)20-40-10-3-2-7-31(40)36(41)42/h4-6,8-9,13-16,18-19,31H,2-3,7,10-12,20-22H2,1H3,(H,41,42)/t31-/m0/s1.

What are the key properties of (2S)-1-[[2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-5-fluorophenyl]methyl]piperidine-2-carboxylic acid?

(2S)-1-[[2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-5-fluorophenyl]methyl]piperidine-2-carboxylic acid has a molecular weight of 623.68 g/mol, XLogP of 6.44, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[[2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-5-fluorophenyl]methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 118441456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).