ethyl 2-[[4-[(3,5-difluorophenyl)-phenylmethoxy]piperidin-1-yl]methyl]pyridine-4-carboxylate

C27H28F2N2O3 — CID 89474717

IUPACethyl 2-[[4-[(3,5-difluorophenyl)-phenylmethoxy]piperidin-1-yl]methyl]pyridine-4-carboxylate
SMILESCCOC(=O)c1ccnc(CN2CCC(OC(c3ccccc3)c3cc(F)cc(F)c3)CC2)c1
InChIInChI=1S/C27H28F2N2O3/c1-2-33-27(32)20-8-11-30-24(16-20)18-31-12-9-25(10-13-31)34-26(19-6-4-3-5-7-19)21-14-22(28)17-23(29)15-21/h3-8,11,14-17,25-26H,2,9-10,12-13,18H2,1H3
InChIKeyOZYBDJFZDQGVDB-UHFFFAOYSA-N
MW466.53 g/mol
LogP5.31
Rot. Bonds8

About ethyl 2-[[4-[(3,5-difluorophenyl)-phenylmethoxy]piperidin-1-yl]methyl]pyridine-4-carboxylate

ethyl 2-[[4-[(3,5-difluorophenyl)-phenylmethoxy]piperidin-1-yl]methyl]pyridine-4-carboxylate (PubChem CID 89474717) has the molecular formula C27H28F2N2O3 and a molecular weight of 466.53 g/mol. Its IUPAC name is ethyl 2-[[4-[(3,5-difluorophenyl)-phenylmethoxy]piperidin-1-yl]methyl]pyridine-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[4-[(3,5-difluorophenyl)-phenylmethoxy]piperidin-1-yl]methyl]pyridine-4-carboxylate
PubChem CID89474717
Molecular FormulaC27H28F2N2O3
Molecular Weight466.53 g/mol
Exact Mass466.21
IUPAC Nameethyl 2-[[4-[(3,5-difluorophenyl)-phenylmethoxy]piperidin-1-yl]methyl]pyridine-4-carboxylate
SMILESCCOC(=O)c1ccnc(CN2CCC(OC(c3ccccc3)c3cc(F)cc(F)c3)CC2)c1
InChIInChI=1S/C27H28F2N2O3/c1-2-33-27(32)20-8-11-30-24(16-20)18-31-12-9-25(10-13-31)34-26(19-6-4-3-5-7-19)21-14-22(28)17-23(29)15-21/h3-8,11,14-17,25-26H,2,9-10,12-13,18H2,1H3
InChIKeyOZYBDJFZDQGVDB-UHFFFAOYSA-N
XLogP5.31
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.53
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[[4-[(3,5-difluorophenyl)-phenylmethoxy]piperidin-1-yl]methyl]pyridine-4-carboxylate with MolForge

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Related Compounds

ethyl 2-[[4-[(3-fluorophenyl)-phenylmethyl]piperazin-1-yl]methyl]pyridine-4-carboxylate
CID 89474547
ethyl 2-[[4-[(4-chlorophenyl)-(2-methylpyrazol-3-yl)methoxy]piperidin-1-yl]methyl]pyridine-4-carboxylate
CID 89474874
ethyl 4-[(4-benzhydryloxypiperidin-1-yl)methyl]-2H-pyrrole-5-carboxylate
CID 161206861
ethyl 4-[(4-ethoxyphenyl)-phenylmethoxy]piperidine-1-carboxylate
CID 10385289
ethyl 2-[[2-[1-[(4-ethoxycarbonyl-2-pyridinyl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]pyridine-4-carboxylate
CID 102228605
ethyl 4-(4-benzhydryloxypiperidin-1-yl)-3-oxobutanoate
CID 150642644
ethyl 2-[[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]methyl]pyridine-4-carboxylate
CID 89476003
6-[(4-benzhydryloxypiperidin-1-yl)methyl]-3-methoxypyridine-2-carboxylic acid
CID 89474416
ethyl 6-[(3-benzhydryloxyazetidin-1-yl)methyl]pyridine-2-carboxylate
CID 89474624
ethyl 7-[4-(4-benzhydryloxypiperidin-1-yl)butoxy]-4-oxochromene-2-carboxylate
CID 11757409
ethyl 7-[5-(4-benzhydryloxypiperidin-1-yl)pentoxy]-4-oxochromene-2-carboxylate
CID 10370780
ethyl 2-(4-benzhydryloxypiperidin-1-yl)propanoate;hydrochloride
CID 70366449

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-[(3,5-difluorophenyl)-phenylmethoxy]piperidin-1-yl]methyl]pyridine-4-carboxylate?
The IUPAC name of ethyl 2-[[4-[(3,5-difluorophenyl)-phenylmethoxy]piperidin-1-yl]methyl]pyridine-4-carboxylate (CID 89474717) is ethyl 2-[[4-[(3,5-difluorophenyl)-phenylmethoxy]piperidin-1-yl]methyl]pyridine-4-carboxylate.
What is the SMILES notation for ethyl 2-[[4-[(3,5-difluorophenyl)-phenylmethoxy]piperidin-1-yl]methyl]pyridine-4-carboxylate?
The canonical SMILES for ethyl 2-[[4-[(3,5-difluorophenyl)-phenylmethoxy]piperidin-1-yl]methyl]pyridine-4-carboxylate is CCOC(=O)c1ccnc(CN2CCC(OC(c3ccccc3)c3cc(F)cc(F)c3)CC2)c1.
What is the InChIKey of ethyl 2-[[4-[(3,5-difluorophenyl)-phenylmethoxy]piperidin-1-yl]methyl]pyridine-4-carboxylate?
The InChIKey is OZYBDJFZDQGVDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F2N2O3/c1-2-33-27(32)20-8-11-30-24(16-20)18-31-12-9-25(10-13-31)34-26(19-6-4-3-5-7-19)21-14-22(28)17-23(29)15-21/h3-8,11,14-17,25-26H,2,9-10,12-13,18H2,1H3.
What are the key properties of ethyl 2-[[4-[(3,5-difluorophenyl)-phenylmethoxy]piperidin-1-yl]methyl]pyridine-4-carboxylate?
ethyl 2-[[4-[(3,5-difluorophenyl)-phenylmethoxy]piperidin-1-yl]methyl]pyridine-4-carboxylate has a molecular weight of 466.53 g/mol, XLogP of 5.31, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-[(3,5-difluorophenyl)-phenylmethoxy]piperidin-1-yl]methyl]pyridine-4-carboxylate is sourced from PubChem (CID 89474717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).