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

C33H37F5N4O3 — CID 142798586

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

ethyl 1-[4-[3,5-difluoro-2-[[5-[2-methyl-1-(2,2,2-trifluoroethyl)piperidin-4-yl]-3-pyridinyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylate (PubChem CID 142798586) has the molecular formula C33H37F5N4O3 and a molecular weight of 632.67 g/mol. Its IUPAC name is ethyl 1-[4-[3,5-difluoro-2-[[5-[2-methyl-1-(2,2,2-trifluoroethyl)piperidin-4-yl]-3-pyridinyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[4-[3,5-difluoro-2-[[5-[2-methyl-1-(2,2,2-trifluoroethyl)piperidin-4-yl]-3-pyridinyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylate
• PubChem CID: 142798586
• Molecular Formula: C33H37F5N4O3
• Molecular Weight: 632.67 g/mol
• Exact Mass: 632.28
• IUPAC Name: ethyl 1-[4-[3,5-difluoro-2-[[5-[2-methyl-1-(2,2,2-trifluoroethyl)piperidin-4-yl]-3-pyridinyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylate
• SMILES: CCOC(=O)C1CCN(c2cc(-c3cc(F)cc(F)c3OCc3cncc(C4CCN(CC(F)(F)F)C(C)C4)c3)ccn2)CC1
• InChI: InChI=1S/C33H37F5N4O3/c1-3-44-32(43)23-5-9-41(10-6-23)30-14-25(4-8-40-30)28-15-27(34)16-29(35)31(28)45-19-22-13-26(18-39-17-22)24-7-11-42(21(2)12-24)20-33(36,37)38/h4,8,13-18,21,23-24H,3,5-7,9-12,19-20H2,1-2H3
• InChIKey: CNZKRSQAUMOBDW-UHFFFAOYSA-N
• XLogP: 6.91
• 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	6.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of ethyl 1-[4-[3,5-difluoro-2-[[5-[2-methyl-1-(2,2,2-trifluoroethyl)piperidin-4-yl]-3-pyridinyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylate (CID 142798586) is ethyl 1-[4-[3,5-difluoro-2-[[5-[2-methyl-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-[4-[3,5-difluoro-2-[[5-[2-methyl-1-(2,2,2-trifluoroethyl)piperidin-4-yl]-3-pyridinyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylate?

The canonical SMILES for ethyl 1-[4-[3,5-difluoro-2-[[5-[2-methyl-1-(2,2,2-trifluoroethyl)piperidin-4-yl]-3-pyridinyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2cc(-c3cc(F)cc(F)c3OCc3cncc(C4CCN(CC(F)(F)F)C(C)C4)c3)ccn2)CC1.

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

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

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

ethyl 1-[4-[3,5-difluoro-2-[[5-[2-methyl-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 6.91, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[4-[3,5-difluoro-2-[[5-[2-methyl-1-(2,2,2-trifluoroethyl)piperidin-4-yl]-3-pyridinyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylate is sourced from PubChem (CID 142798586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).