[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 1-[3-(trifluoromethyl)-2-pyridinyl]piperidine-3-carboxylate

C22H27F3N4O3 — CID 55998612

IUPAC[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 1-[3-(trifluoromethyl)-2-pyridinyl]piperidine-3-carboxylate
SMILESCN(C(=O)COC(=O)C1CCCN(c2ncccc2C(F)(F)F)C1)C1(C#N)CCCCC1
InChIInChI=1S/C22H27F3N4O3/c1-28(21(15-26)9-3-2-4-10-21)18(30)14-32-20(31)16-7-6-12-29(13-16)19-17(22(23,24)25)8-5-11-27-19/h5,8,11,16H,2-4,6-7,9-10,12-14H2,1H3
InChIKeyBMNRLLBKAIFREP-UHFFFAOYSA-N
MW452.48 g/mol
LogP3.54
Rot. Bonds5

About [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 1-[3-(trifluoromethyl)-2-pyridinyl]piperidine-3-carboxylate

[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 1-[3-(trifluoromethyl)-2-pyridinyl]piperidine-3-carboxylate (PubChem CID 55998612) has the molecular formula C22H27F3N4O3 and a molecular weight of 452.48 g/mol. Its IUPAC name is [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 1-[3-(trifluoromethyl)-2-pyridinyl]piperidine-3-carboxylate.

Molecular Properties

Compound Name[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 1-[3-(trifluoromethyl)-2-pyridinyl]piperidine-3-carboxylate
PubChem CID55998612
Molecular FormulaC22H27F3N4O3
Molecular Weight452.48 g/mol
Exact Mass452.20
IUPAC Name[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 1-[3-(trifluoromethyl)-2-pyridinyl]piperidine-3-carboxylate
SMILESCN(C(=O)COC(=O)C1CCCN(c2ncccc2C(F)(F)F)C1)C1(C#N)CCCCC1
InChIInChI=1S/C22H27F3N4O3/c1-28(21(15-26)9-3-2-4-10-21)18(30)14-32-20(31)16-7-6-12-29(13-16)19-17(22(23,24)25)8-5-11-27-19/h5,8,11,16H,2-4,6-7,9-10,12-14H2,1H3
InChIKeyBMNRLLBKAIFREP-UHFFFAOYSA-N
XLogP3.54
TPSA86.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.48
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 1-[3-(trifluoromethyl)-2-pyridinyl]piperidine-3-carboxylate with MolForge

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Related Compounds

[2-[(4-ethylphenyl)methyl-methylamino]-2-oxoethyl] 1-[3-(trifluoromethyl)-2-pyridinyl]piperidine-3-carboxylate
CID 55999687
1-[3-(trifluoromethyl)-2-pyridinyl]piperidine-3-carboxamide
CID 47174336
(3R)-N-(4-aminocyclohexyl)-N-methyl-1-[3-(trifluoromethyl)-2-pyridinyl]piperidine-3-carboxamide
CID 124686664
[2-[1-(2-methoxyphenyl)ethylamino]-2-oxoethyl] 1-[3-(trifluoromethyl)-2-pyridinyl]piperidine-3-carboxylate
CID 55998880
(4-amino-3,3-dimethylpiperidin-1-yl)-[1-[3-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]methanone;hydrochloride
CID 120820185
N'-[2-(2-ethoxyphenoxy)acetyl]-1-[3-(trifluoromethyl)-2-pyridinyl]piperidine-3-carbohydrazide
CID 55712443
2-[2-methoxyethyl-[(3S)-1-[3-(trifluoromethyl)-2-pyridinyl]piperidine-3-carbonyl]amino]acetic acid
CID 125151867
N-[2-(N-methylanilino)ethyl]-1-[3-(trifluoromethyl)-2-pyridinyl]piperidine-3-carboxamide
CID 55713142
ethyl 1-(3-methoxy-2-pyridinyl)piperidine-3-carboxylate
CID 113371227
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-[3-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]methanone
CID 46472494
(3R)-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidine-3-carboxylic acid
CID 94918055
N-benzyl-N-propan-2-yl-1-[3-(trifluoromethyl)-2-pyridinyl]piperidine-3-carboxamide
CID 55758731

Frequently Asked Questions

What is the IUPAC name of [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 1-[3-(trifluoromethyl)-2-pyridinyl]piperidine-3-carboxylate?
The IUPAC name of [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 1-[3-(trifluoromethyl)-2-pyridinyl]piperidine-3-carboxylate (CID 55998612) is [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 1-[3-(trifluoromethyl)-2-pyridinyl]piperidine-3-carboxylate.
What is the SMILES notation for [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 1-[3-(trifluoromethyl)-2-pyridinyl]piperidine-3-carboxylate?
The canonical SMILES for [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 1-[3-(trifluoromethyl)-2-pyridinyl]piperidine-3-carboxylate is CN(C(=O)COC(=O)C1CCCN(c2ncccc2C(F)(F)F)C1)C1(C#N)CCCCC1.
What is the InChIKey of [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 1-[3-(trifluoromethyl)-2-pyridinyl]piperidine-3-carboxylate?
The InChIKey is BMNRLLBKAIFREP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3N4O3/c1-28(21(15-26)9-3-2-4-10-21)18(30)14-32-20(31)16-7-6-12-29(13-16)19-17(22(23,24)25)8-5-11-27-19/h5,8,11,16H,2-4,6-7,9-10,12-14H2,1H3.
What are the key properties of [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 1-[3-(trifluoromethyl)-2-pyridinyl]piperidine-3-carboxylate?
[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 1-[3-(trifluoromethyl)-2-pyridinyl]piperidine-3-carboxylate has a molecular weight of 452.48 g/mol, XLogP of 3.54, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 1-[3-(trifluoromethyl)-2-pyridinyl]piperidine-3-carboxylate is sourced from PubChem (CID 55998612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).