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

C33H37F5N4O3 — CID 118960961

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

ethyl 1-[6-[3,5-difluoro-2-[[2-methyl-6-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-3-pyridinyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylate (PubChem CID 118960961) has the molecular formula C33H37F5N4O3 and a molecular weight of 632.67 g/mol. Its IUPAC name is ethyl 1-[6-[3,5-difluoro-2-[[2-methyl-6-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-3-pyridinyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[6-[3,5-difluoro-2-[[2-methyl-6-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-3-pyridinyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylate
• PubChem CID: 118960961
• Molecular Formula: C33H37F5N4O3
• Molecular Weight: 632.67 g/mol
• Exact Mass: 632.28
• IUPAC Name: ethyl 1-[6-[3,5-difluoro-2-[[2-methyl-6-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-3-pyridinyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylate
• SMILES: CCOC(=O)C1CCN(c2cccc(-c3cc(F)cc(F)c3OCc3ccc(C4CCN(CC(F)(F)F)CC4)nc3C)n2)CC1
• InChI: InChI=1S/C33H37F5N4O3/c1-3-44-32(43)23-11-15-42(16-12-23)30-6-4-5-29(40-30)26-17-25(34)18-27(35)31(26)45-19-24-7-8-28(39-21(24)2)22-9-13-41(14-10-22)20-33(36,37)38/h4-8,17-18,22-23H,3,9-16,19-20H2,1-2H3
• InChIKey: DOPWQDBDNVRGSN-UHFFFAOYSA-N
• XLogP: 6.83
• TPSA: 67.79 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.67
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of ethyl 1-[6-[3,5-difluoro-2-[[2-methyl-6-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-3-pyridinyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylate (CID 118960961) is ethyl 1-[6-[3,5-difluoro-2-[[2-methyl-6-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-3-pyridinyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylate.

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

The canonical SMILES for ethyl 1-[6-[3,5-difluoro-2-[[2-methyl-6-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-3-pyridinyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2cccc(-c3cc(F)cc(F)c3OCc3ccc(C4CCN(CC(F)(F)F)CC4)nc3C)n2)CC1.

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

The InChIKey is DOPWQDBDNVRGSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37F5N4O3/c1-3-44-32(43)23-11-15-42(16-12-23)30-6-4-5-29(40-30)26-17-25(34)18-27(35)31(26)45-19-24-7-8-28(39-21(24)2)22-9-13-41(14-10-22)20-33(36,37)38/h4-8,17-18,22-23H,3,9-16,19-20H2,1-2H3.

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

ethyl 1-[6-[3,5-difluoro-2-[[2-methyl-6-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-3-pyridinyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylate has a molecular weight of 632.67 g/mol, XLogP of 6.83, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[6-[3,5-difluoro-2-[[2-methyl-6-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-3-pyridinyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylate is sourced from PubChem (CID 118960961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).