tert-butyl 4,4-difluoro-3-[6-oxo-1-(2,2,2-trifluoroethyl)-3-pyridinyl]piperidine-1-carboxylate

C17H21F5N2O3 — CID 164584512

IUPACtert-butyl 4,4-difluoro-3-[6-oxo-1-(2,2,2-trifluoroethyl)-3-pyridinyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(F)(F)C(c2ccc(=O)n(CC(F)(F)F)c2)C1
InChIInChI=1S/C17H21F5N2O3/c1-15(2,3)27-14(26)23-7-6-16(18,19)12(9-23)11-4-5-13(25)24(8-11)10-17(20,21)22/h4-5,8,12H,6-7,9-10H2,1-3H3
InChIKeyYEEOBWWNTXVYJV-UHFFFAOYSA-N
MW396.36 g/mol
LogP3.77
Rot. Bonds2

About tert-butyl 4,4-difluoro-3-[6-oxo-1-(2,2,2-trifluoroethyl)-3-pyridinyl]piperidine-1-carboxylate

tert-butyl 4,4-difluoro-3-[6-oxo-1-(2,2,2-trifluoroethyl)-3-pyridinyl]piperidine-1-carboxylate (PubChem CID 164584512) has the molecular formula C17H21F5N2O3 and a molecular weight of 396.36 g/mol. Its IUPAC name is tert-butyl 4,4-difluoro-3-[6-oxo-1-(2,2,2-trifluoroethyl)-3-pyridinyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4,4-difluoro-3-[6-oxo-1-(2,2,2-trifluoroethyl)-3-pyridinyl]piperidine-1-carboxylate
PubChem CID164584512
Molecular FormulaC17H21F5N2O3
Molecular Weight396.36 g/mol
Exact Mass396.15
IUPAC Nametert-butyl 4,4-difluoro-3-[6-oxo-1-(2,2,2-trifluoroethyl)-3-pyridinyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(F)(F)C(c2ccc(=O)n(CC(F)(F)F)c2)C1
InChIInChI=1S/C17H21F5N2O3/c1-15(2,3)27-14(26)23-7-6-16(18,19)12(9-23)11-4-5-13(25)24(8-11)10-17(20,21)22/h4-5,8,12H,6-7,9-10H2,1-3H3
InChIKeyYEEOBWWNTXVYJV-UHFFFAOYSA-N
XLogP3.77
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.36
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 4,4-difluoro-3-[6-oxo-1-(2,2,2-trifluoroethyl)-3-pyridinyl]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

Tert-butyl 4-[1-(difluoromethyl)-2-oxopyridin-4-yl]piperidine-1-carboxylate
CID 68427623
tert-butyl 4-[(3Z,5Z)-3-fluoro-2-methylidene-4-(trifluoromethyl)hepta-3,5-dienoyl]piperidine-1-carboxylate
CID 142164373
tert-butyl 3-(5-bromo-6-oxo-1H-pyridin-3-yl)-4,4-difluoropiperidine-1-carboxylate
CID 163237717
tert-butyl 3-(5-amino-6-oxo-1H-pyridin-3-yl)-4,4-difluoropiperidine-1-carboxylate
CID 163237830
5-(1-Boc-4,4-difluoro-3-piperidyl)pyridin-2(1H)-one
CID 163238242
Tert-butyl 3-[5-amino-6-oxo-1-(2,2,2-trifluoroethyl)-3-pyridinyl]-4,4-difluoropiperidine-1-carboxylate
CID 164734559
Tert-butyl 4,4-difluoro-3-(6-oxo-1-propan-2-yl-3-pyridinyl)piperidine-1-carboxylate
CID 164734568
Tert-butyl 3-[1-(2,2-difluoroethyl)-6-oxo-3-pyridinyl]-4,4-difluoropiperidine-1-carboxylate
CID 164734676
Tert-butyl 3-(1-ethyl-6-oxo-3-pyridinyl)-4,4-difluoropiperidine-1-carboxylate
CID 164734680
Tert-butyl 3-[6-oxo-1-(2,2,2-trifluoroethyl)-3-pyridinyl]piperidine-1-carboxylate
CID 164734726
Tert-butyl 4,4-difluoro-3-(1-methyl-6-oxo-3-pyridinyl)piperidine-1-carboxylate
CID 168877670
4,4-Difluoro-3-(1-methyl-6-oxo-3-pyridinyl)piperidine-1-carboxylic acid
CID 169792203

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4,4-difluoro-3-[6-oxo-1-(2,2,2-trifluoroethyl)-3-pyridinyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4,4-difluoro-3-[6-oxo-1-(2,2,2-trifluoroethyl)-3-pyridinyl]piperidine-1-carboxylate (CID 164584512) is tert-butyl 4,4-difluoro-3-[6-oxo-1-(2,2,2-trifluoroethyl)-3-pyridinyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4,4-difluoro-3-[6-oxo-1-(2,2,2-trifluoroethyl)-3-pyridinyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4,4-difluoro-3-[6-oxo-1-(2,2,2-trifluoroethyl)-3-pyridinyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(F)(F)C(c2ccc(=O)n(CC(F)(F)F)c2)C1.
What is the InChIKey of tert-butyl 4,4-difluoro-3-[6-oxo-1-(2,2,2-trifluoroethyl)-3-pyridinyl]piperidine-1-carboxylate?
The InChIKey is YEEOBWWNTXVYJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F5N2O3/c1-15(2,3)27-14(26)23-7-6-16(18,19)12(9-23)11-4-5-13(25)24(8-11)10-17(20,21)22/h4-5,8,12H,6-7,9-10H2,1-3H3.
What are the key properties of tert-butyl 4,4-difluoro-3-[6-oxo-1-(2,2,2-trifluoroethyl)-3-pyridinyl]piperidine-1-carboxylate?
tert-butyl 4,4-difluoro-3-[6-oxo-1-(2,2,2-trifluoroethyl)-3-pyridinyl]piperidine-1-carboxylate has a molecular weight of 396.36 g/mol, XLogP of 3.77, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4,4-difluoro-3-[6-oxo-1-(2,2,2-trifluoroethyl)-3-pyridinyl]piperidine-1-carboxylate is sourced from PubChem (CID 164584512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).