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

C32H34F5N3O4 — CID 142798583

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

1-[4-[3,5-difluoro-2-[[2-methoxy-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid (PubChem CID 142798583) has the molecular formula C32H34F5N3O4 and a molecular weight of 619.63 g/mol. Its IUPAC name is 1-[4-[3,5-difluoro-2-[[2-methoxy-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[4-[3,5-difluoro-2-[[2-methoxy-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid
• PubChem CID: 142798583
• Molecular Formula: C32H34F5N3O4
• Molecular Weight: 619.63 g/mol
• Exact Mass: 619.25
• IUPAC Name: 1-[4-[3,5-difluoro-2-[[2-methoxy-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid
• SMILES: COc1cc(C2CCN(CC(F)(F)F)CC2)ccc1COc1c(F)cc(F)cc1-c1ccnc(N2CCC(C(=O)O)CC2)c1
• InChI: InChI=1S/C32H34F5N3O4/c1-43-28-14-22(20-5-10-39(11-6-20)19-32(35,36)37)2-3-24(28)18-44-30-26(16-25(33)17-27(30)34)23-4-9-38-29(15-23)40-12-7-21(8-13-40)31(41)42/h2-4,9,14-17,20-21H,5-8,10-13,18-19H2,1H3,(H,41,42)
• InChIKey: PBTXSZYQDZDPER-UHFFFAOYSA-N
• XLogP: 6.66
• TPSA: 75.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.63
LogP ≤ 5	6.66
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-methoxy-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid?

The IUPAC name of 1-[4-[3,5-difluoro-2-[[2-methoxy-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid (CID 142798583) is 1-[4-[3,5-difluoro-2-[[2-methoxy-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-[4-[3,5-difluoro-2-[[2-methoxy-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid?

The canonical SMILES for 1-[4-[3,5-difluoro-2-[[2-methoxy-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid is COc1cc(C2CCN(CC(F)(F)F)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-methoxy-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid?

The InChIKey is PBTXSZYQDZDPER-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34F5N3O4/c1-43-28-14-22(20-5-10-39(11-6-20)19-32(35,36)37)2-3-24(28)18-44-30-26(16-25(33)17-27(30)34)23-4-9-38-29(15-23)40-12-7-21(8-13-40)31(41)42/h2-4,9,14-17,20-21H,5-8,10-13,18-19H2,1H3,(H,41,42).

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

1-[4-[3,5-difluoro-2-[[2-methoxy-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid has a molecular weight of 619.63 g/mol, XLogP of 6.66, 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-methoxy-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 142798583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).