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

C31H33F5N4O3 — CID 142798588

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

1-[4-[3,5-difluoro-2-[[5-[4-methyl-1-(2,2,2-trifluoroethyl)piperidin-4-yl]-3-pyridinyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid (PubChem CID 142798588) has the molecular formula C31H33F5N4O3 and a molecular weight of 604.62 g/mol. Its IUPAC name is 1-[4-[3,5-difluoro-2-[[5-[4-methyl-1-(2,2,2-trifluoroethyl)piperidin-4-yl]-3-pyridinyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[4-[3,5-difluoro-2-[[5-[4-methyl-1-(2,2,2-trifluoroethyl)piperidin-4-yl]-3-pyridinyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid
• PubChem CID: 142798588
• Molecular Formula: C31H33F5N4O3
• Molecular Weight: 604.62 g/mol
• Exact Mass: 604.25
• IUPAC Name: 1-[4-[3,5-difluoro-2-[[5-[4-methyl-1-(2,2,2-trifluoroethyl)piperidin-4-yl]-3-pyridinyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid
• SMILES: CC1(c2cncc(COc3c(F)cc(F)cc3-c3ccnc(N4CCC(C(=O)O)CC4)c3)c2)CCN(CC(F)(F)F)CC1
• InChI: InChI=1S/C31H33F5N4O3/c1-30(5-10-39(11-6-30)19-31(34,35)36)23-12-20(16-37-17-23)18-43-28-25(14-24(32)15-26(28)33)22-2-7-38-27(13-22)40-8-3-21(4-9-40)29(41)42/h2,7,12-17,21H,3-6,8-11,18-19H2,1H3,(H,41,42)
• InChIKey: ITWDASCJPLTDHB-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 78.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.62
LogP ≤ 5	6.22
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-[[5-[4-methyl-1-(2,2,2-trifluoroethyl)piperidin-4-yl]-3-pyridinyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid?

The IUPAC name of 1-[4-[3,5-difluoro-2-[[5-[4-methyl-1-(2,2,2-trifluoroethyl)piperidin-4-yl]-3-pyridinyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid (CID 142798588) is 1-[4-[3,5-difluoro-2-[[5-[4-methyl-1-(2,2,2-trifluoroethyl)piperidin-4-yl]-3-pyridinyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid.

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

The canonical SMILES for 1-[4-[3,5-difluoro-2-[[5-[4-methyl-1-(2,2,2-trifluoroethyl)piperidin-4-yl]-3-pyridinyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid is CC1(c2cncc(COc3c(F)cc(F)cc3-c3ccnc(N4CCC(C(=O)O)CC4)c3)c2)CCN(CC(F)(F)F)CC1.

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

The InChIKey is ITWDASCJPLTDHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F5N4O3/c1-30(5-10-39(11-6-30)19-31(34,35)36)23-12-20(16-37-17-23)18-43-28-25(14-24(32)15-26(28)33)22-2-7-38-27(13-22)40-8-3-21(4-9-40)29(41)42/h2,7,12-17,21H,3-6,8-11,18-19H2,1H3,(H,41,42).

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

1-[4-[3,5-difluoro-2-[[5-[4-methyl-1-(2,2,2-trifluoroethyl)piperidin-4-yl]-3-pyridinyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid has a molecular weight of 604.62 g/mol, XLogP of 6.22, 8 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-[[5-[4-methyl-1-(2,2,2-trifluoroethyl)piperidin-4-yl]-3-pyridinyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 142798588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).