ethyl 1-[3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl]piperidine-4-carboxylate

C22H21F3N4O3 — CID 134799912

IUPACethyl 1-[3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2ccc3nnc(-c4cccc(C(F)(F)F)c4)n3c2)CC1
InChIInChI=1S/C22H21F3N4O3/c1-2-32-21(31)14-8-10-28(11-9-14)20(30)16-6-7-18-26-27-19(29(18)13-16)15-4-3-5-17(12-15)22(23,24)25/h3-7,12-14H,2,8-11H2,1H3
InChIKeyJUDWUGKTARLKBV-UHFFFAOYSA-N
MW446.43 g/mol
LogP3.83
Rot. Bonds4

About ethyl 1-[3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl]piperidine-4-carboxylate

ethyl 1-[3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl]piperidine-4-carboxylate (PubChem CID 134799912) has the molecular formula C22H21F3N4O3 and a molecular weight of 446.43 g/mol. Its IUPAC name is ethyl 1-[3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl]piperidine-4-carboxylate
PubChem CID134799912
Molecular FormulaC22H21F3N4O3
Molecular Weight446.43 g/mol
Exact Mass446.16
IUPAC Nameethyl 1-[3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2ccc3nnc(-c4cccc(C(F)(F)F)c4)n3c2)CC1
InChIInChI=1S/C22H21F3N4O3/c1-2-32-21(31)14-8-10-28(11-9-14)20(30)16-6-7-18-26-27-19(29(18)13-16)15-4-3-5-17(12-15)22(23,24)25/h3-7,12-14H,2,8-11H2,1H3
InChIKeyJUDWUGKTARLKBV-UHFFFAOYSA-N
XLogP3.83
TPSA76.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.43
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 1-[3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl]piperidine-4-carboxylate with MolForge

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Related Compounds

ethyl 1-[3-(1H-pyrrol-3-yl)-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl]piperidine-4-carboxylate
CID 137291244
ethyl 1-[5-[3-(trifluoromethyl)phenyl]furan-2-carbonyl]piperidine-4-carboxylate
CID 35512333
ethyl 1-[2-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-6-carbonyl]piperidine-4-carboxylate
CID 134799350
[3-[3,5-bis(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-(4-methylpiperazin-1-yl)methanone
CID 134800626
ethyl 1-[3-fluoro-4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
CID 91730821
ethyl 1-(3-amino-4-oxopyrido[1,2-a]pyrimidine-7-carbonyl)piperidine-4-carboxylate
CID 44783014
ethyl 1-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxylate
CID 55486767
ethyl 1-[2-[3-(trifluoromethyl)phenyl]quinoline-6-carbonyl]piperidine-3-carboxylate
CID 58874811
methyl 1-[4-[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]benzoyl]piperidine-4-carboxylate
CID 42691526
ethyl 1-[6-[3-(trifluoromethyl)phenyl]quinolin-2-yl]piperidine-4-carboxylate
CID 156537969
ethyl 1-[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoyl]piperidine-4-carboxylate
CID 59632014
1-(3-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl)piperidine-4-carboxylic acid
CID 84614360

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl]piperidine-4-carboxylate (CID 134799912) is ethyl 1-[3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)c2ccc3nnc(-c4cccc(C(F)(F)F)c4)n3c2)CC1.
What is the InChIKey of ethyl 1-[3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl]piperidine-4-carboxylate?
The InChIKey is JUDWUGKTARLKBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4O3/c1-2-32-21(31)14-8-10-28(11-9-14)20(30)16-6-7-18-26-27-19(29(18)13-16)15-4-3-5-17(12-15)22(23,24)25/h3-7,12-14H,2,8-11H2,1H3.
What are the key properties of ethyl 1-[3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl]piperidine-4-carboxylate?
ethyl 1-[3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl]piperidine-4-carboxylate has a molecular weight of 446.43 g/mol, XLogP of 3.83, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl]piperidine-4-carboxylate is sourced from PubChem (CID 134799912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).