1-[6-[3,5-difluoro-2-[[2-(oxetan-3-yloxy)-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid

C34H36F5N3O5 — CID 118960808

About 1-[6-[3,5-difluoro-2-[[2-(oxetan-3-yloxy)-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid

1-[6-[3,5-difluoro-2-[[2-(oxetan-3-yloxy)-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid (PubChem CID 118960808) has the molecular formula C34H36F5N3O5 and a molecular weight of 661.67 g/mol. Its IUPAC name is 1-[6-[3,5-difluoro-2-[[2-(oxetan-3-yloxy)-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[6-[3,5-difluoro-2-[[2-(oxetan-3-yloxy)-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid
• PubChem CID: 118960808
• Molecular Formula: C34H36F5N3O5
• Molecular Weight: 661.67 g/mol
• Exact Mass: 661.26
• IUPAC Name: 1-[6-[3,5-difluoro-2-[[2-(oxetan-3-yloxy)-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid
• SMILES: O=C(O)C1CCN(c2cccc(-c3cc(F)cc(F)c3OCc3ccc(C4CCN(CC(F)(F)F)CC4)cc3OC3COC3)n2)CC1
• InChI: InChI=1S/C34H36F5N3O5/c35-25-15-27(29-2-1-3-31(40-29)42-12-8-22(9-13-42)33(43)44)32(28(36)16-25)46-17-24-5-4-23(14-30(24)47-26-18-45-19-26)21-6-10-41(11-7-21)20-34(37,38)39/h1-5,14-16,21-22,26H,6-13,17-20H2,(H,43,44)
• InChIKey: DDBGGQUTUBODNA-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 84.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.67
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[6-[3,5-difluoro-2-[[2-(oxetan-3-yloxy)-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid?

The IUPAC name of 1-[6-[3,5-difluoro-2-[[2-(oxetan-3-yloxy)-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid (CID 118960808) is 1-[6-[3,5-difluoro-2-[[2-(oxetan-3-yloxy)-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid.

What is the SMILES notation for 1-[6-[3,5-difluoro-2-[[2-(oxetan-3-yloxy)-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid?

The canonical SMILES for 1-[6-[3,5-difluoro-2-[[2-(oxetan-3-yloxy)-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid is O=C(O)C1CCN(c2cccc(-c3cc(F)cc(F)c3OCc3ccc(C4CCN(CC(F)(F)F)CC4)cc3OC3COC3)n2)CC1.

What is the InChIKey of 1-[6-[3,5-difluoro-2-[[2-(oxetan-3-yloxy)-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid?

The InChIKey is DDBGGQUTUBODNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36F5N3O5/c35-25-15-27(29-2-1-3-31(40-29)42-12-8-22(9-13-42)33(43)44)32(28(36)16-25)46-17-24-5-4-23(14-30(24)47-26-18-45-19-26)21-6-10-41(11-7-21)20-34(37,38)39/h1-5,14-16,21-22,26H,6-13,17-20H2,(H,43,44).

What are the key properties of 1-[6-[3,5-difluoro-2-[[2-(oxetan-3-yloxy)-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid?

1-[6-[3,5-difluoro-2-[[2-(oxetan-3-yloxy)-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid has a molecular weight of 661.67 g/mol, XLogP of 6.43, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[3,5-difluoro-2-[[2-(oxetan-3-yloxy)-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 118960808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).