1-[4-[3,5-difluoro-2-[[2-methyl-4-[1-[2-(oxetan-3-yl)acetyl]piperidin-4-yl]phenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid

C35H39F2N3O5 — CID 142798582

About 1-[4-[3,5-difluoro-2-[[2-methyl-4-[1-[2-(oxetan-3-yl)acetyl]piperidin-4-yl]phenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid

1-[4-[3,5-difluoro-2-[[2-methyl-4-[1-[2-(oxetan-3-yl)acetyl]piperidin-4-yl]phenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid (PubChem CID 142798582) has the molecular formula C35H39F2N3O5 and a molecular weight of 619.71 g/mol. Its IUPAC name is 1-[4-[3,5-difluoro-2-[[2-methyl-4-[1-[2-(oxetan-3-yl)acetyl]piperidin-4-yl]phenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[4-[3,5-difluoro-2-[[2-methyl-4-[1-[2-(oxetan-3-yl)acetyl]piperidin-4-yl]phenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid
• PubChem CID: 142798582
• Molecular Formula: C35H39F2N3O5
• Molecular Weight: 619.71 g/mol
• Exact Mass: 619.29
• IUPAC Name: 1-[4-[3,5-difluoro-2-[[2-methyl-4-[1-[2-(oxetan-3-yl)acetyl]piperidin-4-yl]phenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid
• SMILES: Cc1cc(C2CCN(C(=O)CC3COC3)CC2)ccc1COc1c(F)cc(F)cc1-c1ccnc(N2CCC(C(=O)O)CC2)c1
• InChI: InChI=1S/C35H39F2N3O5/c1-22-14-26(24-5-12-40(13-6-24)33(41)15-23-19-44-20-23)2-3-28(22)21-45-34-30(17-29(36)18-31(34)37)27-4-9-38-32(16-27)39-10-7-25(8-11-39)35(42)43/h2-4,9,14,16-18,23-25H,5-8,10-13,15,19-21H2,1H3,(H,42,43)
• InChIKey: RLQATFSDXQKWRI-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 92.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.71
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3,5-difluoro-2-[[2-methyl-4-[1-[2-(oxetan-3-yl)acetyl]piperidin-4-yl]phenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid?

The IUPAC name of 1-[4-[3,5-difluoro-2-[[2-methyl-4-[1-[2-(oxetan-3-yl)acetyl]piperidin-4-yl]phenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid (CID 142798582) is 1-[4-[3,5-difluoro-2-[[2-methyl-4-[1-[2-(oxetan-3-yl)acetyl]piperidin-4-yl]phenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid.

What is the SMILES notation for 1-[4-[3,5-difluoro-2-[[2-methyl-4-[1-[2-(oxetan-3-yl)acetyl]piperidin-4-yl]phenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid?

The canonical SMILES for 1-[4-[3,5-difluoro-2-[[2-methyl-4-[1-[2-(oxetan-3-yl)acetyl]piperidin-4-yl]phenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid is Cc1cc(C2CCN(C(=O)CC3COC3)CC2)ccc1COc1c(F)cc(F)cc1-c1ccnc(N2CCC(C(=O)O)CC2)c1.

What is the InChIKey of 1-[4-[3,5-difluoro-2-[[2-methyl-4-[1-[2-(oxetan-3-yl)acetyl]piperidin-4-yl]phenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid?

The InChIKey is RLQATFSDXQKWRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39F2N3O5/c1-22-14-26(24-5-12-40(13-6-24)33(41)15-23-19-44-20-23)2-3-28(22)21-45-34-30(17-29(36)18-31(34)37)27-4-9-38-32(16-27)39-10-7-25(8-11-39)35(42)43/h2-4,9,14,16-18,23-25H,5-8,10-13,15,19-21H2,1H3,(H,42,43).

What are the key properties of 1-[4-[3,5-difluoro-2-[[2-methyl-4-[1-[2-(oxetan-3-yl)acetyl]piperidin-4-yl]phenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid?

1-[4-[3,5-difluoro-2-[[2-methyl-4-[1-[2-(oxetan-3-yl)acetyl]piperidin-4-yl]phenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid has a molecular weight of 619.71 g/mol, XLogP of 5.96, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[3,5-difluoro-2-[[2-methyl-4-[1-[2-(oxetan-3-yl)acetyl]piperidin-4-yl]phenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 142798582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).