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

C32H34F5N3O4 — CID 118960831

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

1-[6-[3,5-difluoro-2-[[2-methyl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxyphenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid (PubChem CID 118960831) has the molecular formula C32H34F5N3O4 and a molecular weight of 619.63 g/mol. Its IUPAC name is 1-[6-[3,5-difluoro-2-[[2-methyl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxyphenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[6-[3,5-difluoro-2-[[2-methyl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxyphenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid
• PubChem CID: 118960831
• Molecular Formula: C32H34F5N3O4
• Molecular Weight: 619.63 g/mol
• Exact Mass: 619.25
• IUPAC Name: 1-[6-[3,5-difluoro-2-[[2-methyl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxyphenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid
• SMILES: Cc1cc(OC2CCN(CC(F)(F)F)CC2)ccc1COc1c(F)cc(F)cc1-c1cccc(N2CCC(C(=O)O)CC2)n1
• InChI: InChI=1S/C32H34F5N3O4/c1-20-15-25(44-24-9-11-39(12-10-24)19-32(35,36)37)6-5-22(20)18-43-30-26(16-23(33)17-27(30)34)28-3-2-4-29(38-28)40-13-7-21(8-14-40)31(41)42/h2-6,15-17,21,24H,7-14,18-19H2,1H3,(H,41,42)
• InChIKey: DSKILVZVICTKIE-UHFFFAOYSA-N
• XLogP: 6.62
• 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	6.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[6-[3,5-difluoro-2-[[2-methyl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxyphenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid (CID 118960831) is 1-[6-[3,5-difluoro-2-[[2-methyl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxyphenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid.

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

The canonical SMILES for 1-[6-[3,5-difluoro-2-[[2-methyl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxyphenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid is Cc1cc(OC2CCN(CC(F)(F)F)CC2)ccc1COc1c(F)cc(F)cc1-c1cccc(N2CCC(C(=O)O)CC2)n1.

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

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

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

1-[6-[3,5-difluoro-2-[[2-methyl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxyphenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid has a molecular weight of 619.63 g/mol, XLogP of 6.62, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[3,5-difluoro-2-[[2-methyl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxyphenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 118960831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).