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

C36H32ClF2N3O6 — CID 164621130

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

(2S)-1-[[5-chloro-2-[(2-cyano-4-pyridinyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-difluoromethoxy]phenyl]methyl]piperidine-2-carboxylic acid (PubChem CID 164621130) has the molecular formula C36H32ClF2N3O6 and a molecular weight of 676.12 g/mol. Its IUPAC name is (2S)-1-[[5-chloro-2-[(2-cyano-4-pyridinyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-difluoromethoxy]phenyl]methyl]piperidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-1-[[5-chloro-2-[(2-cyano-4-pyridinyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-difluoromethoxy]phenyl]methyl]piperidine-2-carboxylic acid
• PubChem CID: 164621130
• Molecular Formula: C36H32ClF2N3O6
• Molecular Weight: 676.12 g/mol
• Exact Mass: 675.19
• IUPAC Name: (2S)-1-[[5-chloro-2-[(2-cyano-4-pyridinyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-difluoromethoxy]phenyl]methyl]piperidine-2-carboxylic acid
• SMILES: Cc1c(-c2ccc3c(c2)OCCO3)cccc1C(F)(F)Oc1cc(OCc2ccnc(C#N)c2)c(CN2CCCC[C@H]2C(=O)O)cc1Cl
• InChI: InChI=1S/C36H32ClF2N3O6/c1-22-27(24-8-9-31-34(17-24)46-14-13-45-31)5-4-6-28(22)36(38,39)48-33-18-32(47-21-23-10-11-41-26(15-23)19-40)25(16-29(33)37)20-42-12-3-2-7-30(42)35(43)44/h4-6,8-11,15-18,30H,2-3,7,12-14,20-21H2,1H3,(H,43,44)/t30-/m0/s1
• InChIKey: KGBQAMFAXDZDIN-PMERELPUSA-N
• XLogP: 7.50
• TPSA: 114.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.12
LogP ≤ 5	7.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (2S)-1-[[5-chloro-2-[(2-cyano-4-pyridinyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-difluoromethoxy]phenyl]methyl]piperidine-2-carboxylic acid (CID 164621130) is (2S)-1-[[5-chloro-2-[(2-cyano-4-pyridinyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-difluoromethoxy]phenyl]methyl]piperidine-2-carboxylic acid.

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

The canonical SMILES for (2S)-1-[[5-chloro-2-[(2-cyano-4-pyridinyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-difluoromethoxy]phenyl]methyl]piperidine-2-carboxylic acid is Cc1c(-c2ccc3c(c2)OCCO3)cccc1C(F)(F)Oc1cc(OCc2ccnc(C#N)c2)c(CN2CCCC[C@H]2C(=O)O)cc1Cl.

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

The InChIKey is KGBQAMFAXDZDIN-PMERELPUSA-N. The full InChI is InChI=1S/C36H32ClF2N3O6/c1-22-27(24-8-9-31-34(17-24)46-14-13-45-31)5-4-6-28(22)36(38,39)48-33-18-32(47-21-23-10-11-41-26(15-23)19-40)25(16-29(33)37)20-42-12-3-2-7-30(42)35(43)44/h4-6,8-11,15-18,30H,2-3,7,12-14,20-21H2,1H3,(H,43,44)/t30-/m0/s1.

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

(2S)-1-[[5-chloro-2-[(2-cyano-4-pyridinyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-difluoromethoxy]phenyl]methyl]piperidine-2-carboxylic acid has a molecular weight of 676.12 g/mol, XLogP of 7.50, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[[5-chloro-2-[(2-cyano-4-pyridinyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-difluoromethoxy]phenyl]methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 164621130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).