tert-butyl 4-[6-formyl-5-(trifluoromethyl)-3-pyridinyl]piperidine-1-carboxylate

C17H21F3N2O3 — CID 166078752

IUPACtert-butyl 4-[6-formyl-5-(trifluoromethyl)-3-pyridinyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cnc(C=O)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C17H21F3N2O3/c1-16(2,3)25-15(24)22-6-4-11(5-7-22)12-8-13(17(18,19)20)14(10-23)21-9-12/h8-11H,4-7H2,1-3H3
InChIKeyWRPRGAOHYXJUIS-UHFFFAOYSA-N
MW358.36 g/mol
LogP4.03
Rot. Bonds2

About tert-butyl 4-[6-formyl-5-(trifluoromethyl)-3-pyridinyl]piperidine-1-carboxylate

tert-butyl 4-[6-formyl-5-(trifluoromethyl)-3-pyridinyl]piperidine-1-carboxylate (PubChem CID 166078752) has the molecular formula C17H21F3N2O3 and a molecular weight of 358.36 g/mol. Its IUPAC name is tert-butyl 4-[6-formyl-5-(trifluoromethyl)-3-pyridinyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-formyl-5-(trifluoromethyl)-3-pyridinyl]piperidine-1-carboxylate
PubChem CID166078752
Molecular FormulaC17H21F3N2O3
Molecular Weight358.36 g/mol
Exact Mass358.15
IUPAC Nametert-butyl 4-[6-formyl-5-(trifluoromethyl)-3-pyridinyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cnc(C=O)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C17H21F3N2O3/c1-16(2,3)25-15(24)22-6-4-11(5-7-22)12-8-13(17(18,19)20)14(10-23)21-9-12/h8-11H,4-7H2,1-3H3
InChIKeyWRPRGAOHYXJUIS-UHFFFAOYSA-N
XLogP4.03
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 ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-(5,6-diamino-3-pyridinyl)piperidine-1-carboxylate;ethane
CID 144686665
tert-butyl 4-quinolin-3-ylpiperidine-1-carboxylate
CID 102136032
tert-butyl 4-(5-iodo-3-pyridinyl)piperidine-1-carboxylate
CID 91663948
tert-butyl 4-[4-amino-2-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 90028532
tert-butyl 4-(2-oxo-1H-pyrimidin-5-yl)piperidine-1-carboxylate
CID 164662482
tert-butyl 4-[4-fluoro-2-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 118483512
tert-butyl 4-[3-amino-5-(2,2,2-trifluoroethoxy)phenyl]piperidine-1-carboxylate
CID 170459041
tert-butyl 4-(4-formyl-3-methylphenyl)piperidine-1-carboxylate
CID 130199926
tert-butyl 4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-ethylphenyl]piperidine-1-carboxylate
CID 86675844
tert-butyl 4-(3,5-dichlorophenyl)piperidine-1-carboxylate
CID 27281787
tert-butyl 4-(2-amino-5-cyclopropyl-3-pyridinyl)piperazine-1-carboxylate;ethane
CID 165132372
tert-butyl 4-[[6-methoxy-4-(trifluoromethyl)-3-pyridinyl]methyl]piperidine-1-carboxylate
CID 178111899

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-formyl-5-(trifluoromethyl)-3-pyridinyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-formyl-5-(trifluoromethyl)-3-pyridinyl]piperidine-1-carboxylate (CID 166078752) is tert-butyl 4-[6-formyl-5-(trifluoromethyl)-3-pyridinyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-formyl-5-(trifluoromethyl)-3-pyridinyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-formyl-5-(trifluoromethyl)-3-pyridinyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2cnc(C=O)c(C(F)(F)F)c2)CC1.
What is the InChIKey of tert-butyl 4-[6-formyl-5-(trifluoromethyl)-3-pyridinyl]piperidine-1-carboxylate?
The InChIKey is WRPRGAOHYXJUIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N2O3/c1-16(2,3)25-15(24)22-6-4-11(5-7-22)12-8-13(17(18,19)20)14(10-23)21-9-12/h8-11H,4-7H2,1-3H3.
What are the key properties of tert-butyl 4-[6-formyl-5-(trifluoromethyl)-3-pyridinyl]piperidine-1-carboxylate?
tert-butyl 4-[6-formyl-5-(trifluoromethyl)-3-pyridinyl]piperidine-1-carboxylate has a molecular weight of 358.36 g/mol, XLogP of 4.03, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-formyl-5-(trifluoromethyl)-3-pyridinyl]piperidine-1-carboxylate is sourced from PubChem (CID 166078752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).