ethyl 1-[[4-[5-(2-fluoro-3-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylate

C29H28FN3O3 — CID 91402291

IUPACethyl 1-[[4-[5-(2-fluoro-3-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(Cc2ccc(-c3noc(-c4cccc(-c5ccccc5)c4F)n3)cc2)CC1
InChIInChI=1S/C29H28FN3O3/c1-2-35-29(34)23-15-17-33(18-16-23)19-20-11-13-22(14-12-20)27-31-28(36-32-27)25-10-6-9-24(26(25)30)21-7-4-3-5-8-21/h3-14,23H,2,15-19H2,1H3
InChIKeyDBYJQBXANRMYFV-UHFFFAOYSA-N
MW485.56 g/mol
LogP5.98
Rot. Bonds7

About ethyl 1-[[4-[5-(2-fluoro-3-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylate

ethyl 1-[[4-[5-(2-fluoro-3-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylate (PubChem CID 91402291) has the molecular formula C29H28FN3O3 and a molecular weight of 485.56 g/mol. Its IUPAC name is ethyl 1-[[4-[5-(2-fluoro-3-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[4-[5-(2-fluoro-3-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylate
PubChem CID91402291
Molecular FormulaC29H28FN3O3
Molecular Weight485.56 g/mol
Exact Mass485.21
IUPAC Nameethyl 1-[[4-[5-(2-fluoro-3-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(Cc2ccc(-c3noc(-c4cccc(-c5ccccc5)c4F)n3)cc2)CC1
InChIInChI=1S/C29H28FN3O3/c1-2-35-29(34)23-15-17-33(18-16-23)19-20-11-13-22(14-12-20)27-31-28(36-32-27)25-10-6-9-24(26(25)30)21-7-4-3-5-8-21/h3-14,23H,2,15-19H2,1H3
InChIKeyDBYJQBXANRMYFV-UHFFFAOYSA-N
XLogP5.98
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.56
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 1-[[4-[5-(2-fluoro-3-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylate with MolForge

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Related Compounds

ethyl 1-[1-[4-(5-phenyl-1,2,4-oxadiazol-3-yl)phenyl]piperidin-4-yl]piperidine-4-carboxylate
CID 174358770
ethyl 1-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxylate
CID 55486767
ethyl 1-[4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]benzoyl]piperidine-4-carboxylate
CID 50828615
1-[(4-methylphenyl)methyl]-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-4-carboxamide
CID 53278503
ethyl 4-[1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-4-carbonyl]piperazine-1-carboxylate
CID 38114906
ethyl 1-[[4-[methyl-[2-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]ethyl]carbamoyl]phenyl]methyl]piperidine-4-carboxylate
CID 57459432
ethyl (3R)-1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]benzoyl]piperidine-3-carboxylate
CID 92887818
ethyl 1-[(2,6-difluorophenyl)methyl]piperidine-4-carboxylate
CID 115879637
4-(butanoyloxymethoxycarbonyl)-1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylic acid
CID 25128028
ethyl 1-[(4-phenylmethoxyphenyl)methyl]piperidine-4-carboxylate;oxalic acid
CID 23724214
ethyl 1-[(3-chlorophenyl)methyl]piperidine-4-carboxylate
CID 764602
[4-carboxyoxy-1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl] (2-cyclopropyl-2-oxoethyl) carbonate
CID 90450282

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[4-[5-(2-fluoro-3-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[[4-[5-(2-fluoro-3-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylate (CID 91402291) is ethyl 1-[[4-[5-(2-fluoro-3-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[[4-[5-(2-fluoro-3-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[[4-[5-(2-fluoro-3-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(Cc2ccc(-c3noc(-c4cccc(-c5ccccc5)c4F)n3)cc2)CC1.
What is the InChIKey of ethyl 1-[[4-[5-(2-fluoro-3-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylate?
The InChIKey is DBYJQBXANRMYFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN3O3/c1-2-35-29(34)23-15-17-33(18-16-23)19-20-11-13-22(14-12-20)27-31-28(36-32-27)25-10-6-9-24(26(25)30)21-7-4-3-5-8-21/h3-14,23H,2,15-19H2,1H3.
What are the key properties of ethyl 1-[[4-[5-(2-fluoro-3-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylate?
ethyl 1-[[4-[5-(2-fluoro-3-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylate has a molecular weight of 485.56 g/mol, XLogP of 5.98, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[4-[5-(2-fluoro-3-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylate is sourced from PubChem (CID 91402291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).