tert-butyl 1-[3-(trifluoromethyl)pyridine-2-carbonyl]piperidine-3-carboxylate

C17H21F3N2O3 — CID 91648435

IUPACtert-butyl 1-[3-(trifluoromethyl)pyridine-2-carbonyl]piperidine-3-carboxylate
SMILESCC(C)(C)OC(=O)C1CCCN(C(=O)c2ncccc2C(F)(F)F)C1
InChIInChI=1S/C17H21F3N2O3/c1-16(2,3)25-15(24)11-6-5-9-22(10-11)14(23)13-12(17(18,19)20)7-4-8-21-13/h4,7-8,11H,5-6,9-10H2,1-3H3
InChIKeyGNJKGSQPXJMUOF-UHFFFAOYSA-N
MW358.36 g/mol
LogP3.29
Rot. Bonds2

About tert-butyl 1-[3-(trifluoromethyl)pyridine-2-carbonyl]piperidine-3-carboxylate

tert-butyl 1-[3-(trifluoromethyl)pyridine-2-carbonyl]piperidine-3-carboxylate (PubChem CID 91648435) has the molecular formula C17H21F3N2O3 and a molecular weight of 358.36 g/mol. Its IUPAC name is tert-butyl 1-[3-(trifluoromethyl)pyridine-2-carbonyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[3-(trifluoromethyl)pyridine-2-carbonyl]piperidine-3-carboxylate
PubChem CID91648435
Molecular FormulaC17H21F3N2O3
Molecular Weight358.36 g/mol
Exact Mass358.15
IUPAC Nametert-butyl 1-[3-(trifluoromethyl)pyridine-2-carbonyl]piperidine-3-carboxylate
SMILESCC(C)(C)OC(=O)C1CCCN(C(=O)c2ncccc2C(F)(F)F)C1
InChIInChI=1S/C17H21F3N2O3/c1-16(2,3)25-15(24)11-6-5-9-22(10-11)14(23)13-12(17(18,19)20)7-4-8-21-13/h4,7-8,11H,5-6,9-10H2,1-3H3
InChIKeyGNJKGSQPXJMUOF-UHFFFAOYSA-N
XLogP3.29
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.36
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 1-[3-(trifluoromethyl)pyridine-2-carbonyl]piperidine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (3S)-1-(2-methylpyridine-3-carbonyl)piperidine-3-carboxylate
CID 97309183
methyl (3S)-1-(3-hydroxypyridine-2-carbonyl)piperidine-3-carboxylate
CID 78919789
tert-butyl (3R)-1-(2,2,2-trifluoroacetyl)piperidine-3-carboxylate
CID 102216136
methyl (3R)-1-[2-(trifluoromethyl)benzoyl]piperidine-3-carboxylate
CID 97355286
tert-butyl (3S)-1-(2-sulfanylidene-1H-pyridine-3-carbonyl)piperidine-3-carboxylate
CID 99641244
(3-anilinopyrrolidin-1-yl)-[3-(trifluoromethyl)-2-pyridinyl]methanone
CID 136519872
tert-butyl (3R)-1-(2-sulfanylidene-1H-pyridine-3-carbonyl)piperidine-3-carboxylate
CID 99641243
(4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl)-[3-(trifluoromethyl)-2-pyridinyl]methanone
CID 128974482
(3,3-difluoroazetidin-1-yl)-[3-(trifluoromethyl)-2-pyridinyl]methanone
CID 175772486
tert-butyl (3R)-1-(3-fluoro-2-pyridinyl)pyrrolidine-3-carboxylate
CID 129371703
7-[3-(trifluoromethyl)pyridine-2-carbonyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione
CID 127729779
2-[3-(methylcarbamoyl)piperidine-1-carbonyl]pyridine-3-carboxylic acid
CID 103194984

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[3-(trifluoromethyl)pyridine-2-carbonyl]piperidine-3-carboxylate?
The IUPAC name of tert-butyl 1-[3-(trifluoromethyl)pyridine-2-carbonyl]piperidine-3-carboxylate (CID 91648435) is tert-butyl 1-[3-(trifluoromethyl)pyridine-2-carbonyl]piperidine-3-carboxylate.
What is the SMILES notation for tert-butyl 1-[3-(trifluoromethyl)pyridine-2-carbonyl]piperidine-3-carboxylate?
The canonical SMILES for tert-butyl 1-[3-(trifluoromethyl)pyridine-2-carbonyl]piperidine-3-carboxylate is CC(C)(C)OC(=O)C1CCCN(C(=O)c2ncccc2C(F)(F)F)C1.
What is the InChIKey of tert-butyl 1-[3-(trifluoromethyl)pyridine-2-carbonyl]piperidine-3-carboxylate?
The InChIKey is GNJKGSQPXJMUOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N2O3/c1-16(2,3)25-15(24)11-6-5-9-22(10-11)14(23)13-12(17(18,19)20)7-4-8-21-13/h4,7-8,11H,5-6,9-10H2,1-3H3.
What are the key properties of tert-butyl 1-[3-(trifluoromethyl)pyridine-2-carbonyl]piperidine-3-carboxylate?
tert-butyl 1-[3-(trifluoromethyl)pyridine-2-carbonyl]piperidine-3-carboxylate has a molecular weight of 358.36 g/mol, XLogP of 3.29, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[3-(trifluoromethyl)pyridine-2-carbonyl]piperidine-3-carboxylate is sourced from PubChem (CID 91648435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).