ethyl 1-[[1-(3,5-difluorophenyl)-5-pyridin-4-yltriazol-4-yl]methyl]piperidine-4-carboxylate

C22H23F2N5O2 — CID 94674534

IUPACethyl 1-[[1-(3,5-difluorophenyl)-5-pyridin-4-yltriazol-4-yl]methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(Cc2nnn(-c3cc(F)cc(F)c3)c2-c2ccncc2)CC1
InChIInChI=1S/C22H23F2N5O2/c1-2-31-22(30)16-5-9-28(10-6-16)14-20-21(15-3-7-25-8-4-15)29(27-26-20)19-12-17(23)11-18(24)13-19/h3-4,7-8,11-13,16H,2,5-6,9-10,14H2,1H3
InChIKeyGDODDYQWUSSSDM-UHFFFAOYSA-N
MW427.46 g/mol
LogP3.38
Rot. Bonds6

About ethyl 1-[[1-(3,5-difluorophenyl)-5-pyridin-4-yltriazol-4-yl]methyl]piperidine-4-carboxylate

ethyl 1-[[1-(3,5-difluorophenyl)-5-pyridin-4-yltriazol-4-yl]methyl]piperidine-4-carboxylate (PubChem CID 94674534) has the molecular formula C22H23F2N5O2 and a molecular weight of 427.46 g/mol. Its IUPAC name is ethyl 1-[[1-(3,5-difluorophenyl)-5-pyridin-4-yltriazol-4-yl]methyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[1-(3,5-difluorophenyl)-5-pyridin-4-yltriazol-4-yl]methyl]piperidine-4-carboxylate
PubChem CID94674534
Molecular FormulaC22H23F2N5O2
Molecular Weight427.46 g/mol
Exact Mass427.18
IUPAC Nameethyl 1-[[1-(3,5-difluorophenyl)-5-pyridin-4-yltriazol-4-yl]methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(Cc2nnn(-c3cc(F)cc(F)c3)c2-c2ccncc2)CC1
InChIInChI=1S/C22H23F2N5O2/c1-2-31-22(30)16-5-9-28(10-6-16)14-20-21(15-3-7-25-8-4-15)29(27-26-20)19-12-17(23)11-18(24)13-19/h3-4,7-8,11-13,16H,2,5-6,9-10,14H2,1H3
InChIKeyGDODDYQWUSSSDM-UHFFFAOYSA-N
XLogP3.38
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 1-[[1-(3,5-difluorophenyl)-5-pyridin-4-yltriazol-4-yl]methyl]piperidine-4-carboxylate with MolForge

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Related Compounds

ethyl 1-[(3-methyl-2-pyridinyl)methyl]piperidine-4-carboxylate
CID 10106780
ethyl 1-[(5-fluoro-3-pyridinyl)methyl]piperidine-4-carboxylate
CID 113470964
ethyl 1-[(2,6-difluorophenyl)methyl]piperidine-4-carboxylate
CID 115879637
ethyl 1-[(5-fluorothiophen-2-yl)methyl]piperidine-4-carboxylate
CID 50896519
ethyl 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate
CID 87929233
ethyl 1-[(6-amino-3-chloro-2-pyridinyl)methyl]piperidine-4-carboxylate
CID 62892331
ethyl 1-[(4-chloro-2-pyridinyl)methyl]piperidine-4-carboxylate
CID 79255884
ethyl 1-[(2-methoxy-5-methylphenyl)methyl]piperidine-4-carboxylate
CID 60670285
ethyl 1-[[4-(aminomethyl)-2-fluorophenyl]methyl]piperidine-4-carboxylate
CID 63383296
ethyl 1-[(3-aminophenyl)methyl]piperidine-4-carboxylate
CID 2800723
ethyl 1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-4-carboxylate
CID 21202811
ethyl 1-[1-[(2-methylphenyl)methyl]-4-pyridin-4-ylpyrrole-2-carbonyl]piperidine-4-carboxylate
CID 53159779

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[1-(3,5-difluorophenyl)-5-pyridin-4-yltriazol-4-yl]methyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[[1-(3,5-difluorophenyl)-5-pyridin-4-yltriazol-4-yl]methyl]piperidine-4-carboxylate (CID 94674534) is ethyl 1-[[1-(3,5-difluorophenyl)-5-pyridin-4-yltriazol-4-yl]methyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[[1-(3,5-difluorophenyl)-5-pyridin-4-yltriazol-4-yl]methyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[[1-(3,5-difluorophenyl)-5-pyridin-4-yltriazol-4-yl]methyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(Cc2nnn(-c3cc(F)cc(F)c3)c2-c2ccncc2)CC1.
What is the InChIKey of ethyl 1-[[1-(3,5-difluorophenyl)-5-pyridin-4-yltriazol-4-yl]methyl]piperidine-4-carboxylate?
The InChIKey is GDODDYQWUSSSDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2N5O2/c1-2-31-22(30)16-5-9-28(10-6-16)14-20-21(15-3-7-25-8-4-15)29(27-26-20)19-12-17(23)11-18(24)13-19/h3-4,7-8,11-13,16H,2,5-6,9-10,14H2,1H3.
What are the key properties of ethyl 1-[[1-(3,5-difluorophenyl)-5-pyridin-4-yltriazol-4-yl]methyl]piperidine-4-carboxylate?
ethyl 1-[[1-(3,5-difluorophenyl)-5-pyridin-4-yltriazol-4-yl]methyl]piperidine-4-carboxylate has a molecular weight of 427.46 g/mol, XLogP of 3.38, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[1-(3,5-difluorophenyl)-5-pyridin-4-yltriazol-4-yl]methyl]piperidine-4-carboxylate is sourced from PubChem (CID 94674534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).