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

C36H44F2N4O4 — CID 118960848

IUPACethyl 1-[6-[3,5-difluoro-2-[[2-methyl-6-[1-(oxolan-3-ylmethyl)piperidin-4-yl]-3-pyridinyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2cccc(-c3cc(F)cc(F)c3OCc3ccc(C4CCN(CC5CCOC5)CC4)nc3C)n2)CC1
InChIInChI=1S/C36H44F2N4O4/c1-3-45-36(43)27-11-16-42(17-12-27)34-6-4-5-33(40-34)30-19-29(37)20-31(38)35(30)46-23-28-7-8-32(39-24(28)2)26-9-14-41(15-10-26)21-25-13-18-44-22-25/h4-8,19-20,25-27H,3,9-18,21-23H2,1-2H3
InChIKeyNGQSCPJEBXLMQK-UHFFFAOYSA-N
MW634.77 g/mol
LogP6.30
Rot. Bonds10

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

ethyl 1-[6-[3,5-difluoro-2-[[2-methyl-6-[1-(oxolan-3-ylmethyl)piperidin-4-yl]-3-pyridinyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylate (PubChem CID 118960848) has the molecular formula C36H44F2N4O4 and a molecular weight of 634.77 g/mol. Its IUPAC name is ethyl 1-[6-[3,5-difluoro-2-[[2-methyl-6-[1-(oxolan-3-ylmethyl)piperidin-4-yl]-3-pyridinyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[6-[3,5-difluoro-2-[[2-methyl-6-[1-(oxolan-3-ylmethyl)piperidin-4-yl]-3-pyridinyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylate
PubChem CID118960848
Molecular FormulaC36H44F2N4O4
Molecular Weight634.77 g/mol
Exact Mass634.33
IUPAC Nameethyl 1-[6-[3,5-difluoro-2-[[2-methyl-6-[1-(oxolan-3-ylmethyl)piperidin-4-yl]-3-pyridinyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2cccc(-c3cc(F)cc(F)c3OCc3ccc(C4CCN(CC5CCOC5)CC4)nc3C)n2)CC1
InChIInChI=1S/C36H44F2N4O4/c1-3-45-36(43)27-11-16-42(17-12-27)34-6-4-5-33(40-34)30-19-29(37)20-31(38)35(30)46-23-28-7-8-32(39-24(28)2)26-9-14-41(15-10-26)21-25-13-18-44-22-25/h4-8,19-20,25-27H,3,9-18,21-23H2,1-2H3
InChIKeyNGQSCPJEBXLMQK-UHFFFAOYSA-N
XLogP6.30
TPSA77.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.77
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 1-[6-[3,5-difluoro-2-[[2-methyl-6-[1-(oxolan-3-ylmethyl)piperidin-4-yl]-3-pyridinyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[6-[3,5-difluoro-2-[[2-methyl-6-[1-(oxolan-3-ylmethyl)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-(oxolan-3-ylmethyl)piperidin-4-yl]-3-pyridinyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylate (CID 118960848) is ethyl 1-[6-[3,5-difluoro-2-[[2-methyl-6-[1-(oxolan-3-ylmethyl)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-(oxolan-3-ylmethyl)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-(oxolan-3-ylmethyl)piperidin-4-yl]-3-pyridinyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2cccc(-c3cc(F)cc(F)c3OCc3ccc(C4CCN(CC5CCOC5)CC4)nc3C)n2)CC1.
What is the InChIKey of ethyl 1-[6-[3,5-difluoro-2-[[2-methyl-6-[1-(oxolan-3-ylmethyl)piperidin-4-yl]-3-pyridinyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylate?
The InChIKey is NGQSCPJEBXLMQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44F2N4O4/c1-3-45-36(43)27-11-16-42(17-12-27)34-6-4-5-33(40-34)30-19-29(37)20-31(38)35(30)46-23-28-7-8-32(39-24(28)2)26-9-14-41(15-10-26)21-25-13-18-44-22-25/h4-8,19-20,25-27H,3,9-18,21-23H2,1-2H3.
What are the key properties of ethyl 1-[6-[3,5-difluoro-2-[[2-methyl-6-[1-(oxolan-3-ylmethyl)piperidin-4-yl]-3-pyridinyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylate?
ethyl 1-[6-[3,5-difluoro-2-[[2-methyl-6-[1-(oxolan-3-ylmethyl)piperidin-4-yl]-3-pyridinyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylate has a molecular weight of 634.77 g/mol, XLogP of 6.30, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[6-[3,5-difluoro-2-[[2-methyl-6-[1-(oxolan-3-ylmethyl)piperidin-4-yl]-3-pyridinyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylate is sourced from PubChem (CID 118960848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).