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

C17H21F5N2O3 — CID 175468541

IUPACtert-butyl 4,4-difluoro-3-[6-oxo-1-(1,2,2-trifluoroethyl)-3-pyridinyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(F)(F)C(c2ccc(=O)n(C(F)C(F)F)c2)C1
InChIInChI=1S/C17H21F5N2O3/c1-16(2,3)27-15(26)23-7-6-17(21,22)11(9-23)10-4-5-12(25)24(8-10)14(20)13(18)19/h4-5,8,11,13-14H,6-7,9H2,1-3H3
InChIKeyCERHEDKZFHGQNC-UHFFFAOYSA-N
MW396.36 g/mol
LogP3.94
Rot. Bonds3

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

tert-butyl 4,4-difluoro-3-[6-oxo-1-(1,2,2-trifluoroethyl)-3-pyridinyl]piperidine-1-carboxylate (PubChem CID 175468541) 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-(1,2,2-trifluoroethyl)-3-pyridinyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4,4-difluoro-3-[6-oxo-1-(1,2,2-trifluoroethyl)-3-pyridinyl]piperidine-1-carboxylate
PubChem CID175468541
Molecular FormulaC17H21F5N2O3
Molecular Weight396.36 g/mol
Exact Mass396.15
IUPAC Nametert-butyl 4,4-difluoro-3-[6-oxo-1-(1,2,2-trifluoroethyl)-3-pyridinyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(F)(F)C(c2ccc(=O)n(C(F)C(F)F)c2)C1
InChIInChI=1S/C17H21F5N2O3/c1-16(2,3)27-15(26)23-7-6-17(21,22)11(9-23)10-4-5-12(25)24(8-10)14(20)13(18)19/h4-5,8,11,13-14H,6-7,9H2,1-3H3
InChIKeyCERHEDKZFHGQNC-UHFFFAOYSA-N
XLogP3.94
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.36
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4,4-difluoro-3-[6-oxo-1-(1,2,2-trifluoroethyl)-3-pyridinyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4,4-difluoro-3-[6-oxo-1-(1,2,2-trifluoroethyl)-3-pyridinyl]piperidine-1-carboxylate (CID 175468541) is tert-butyl 4,4-difluoro-3-[6-oxo-1-(1,2,2-trifluoroethyl)-3-pyridinyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4,4-difluoro-3-[6-oxo-1-(1,2,2-trifluoroethyl)-3-pyridinyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4,4-difluoro-3-[6-oxo-1-(1,2,2-trifluoroethyl)-3-pyridinyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(F)(F)C(c2ccc(=O)n(C(F)C(F)F)c2)C1.
What is the InChIKey of tert-butyl 4,4-difluoro-3-[6-oxo-1-(1,2,2-trifluoroethyl)-3-pyridinyl]piperidine-1-carboxylate?
The InChIKey is CERHEDKZFHGQNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F5N2O3/c1-16(2,3)27-15(26)23-7-6-17(21,22)11(9-23)10-4-5-12(25)24(8-10)14(20)13(18)19/h4-5,8,11,13-14H,6-7,9H2,1-3H3.
What are the key properties of tert-butyl 4,4-difluoro-3-[6-oxo-1-(1,2,2-trifluoroethyl)-3-pyridinyl]piperidine-1-carboxylate?
tert-butyl 4,4-difluoro-3-[6-oxo-1-(1,2,2-trifluoroethyl)-3-pyridinyl]piperidine-1-carboxylate has a molecular weight of 396.36 g/mol, XLogP of 3.94, 3 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-(1,2,2-trifluoroethyl)-3-pyridinyl]piperidine-1-carboxylate is sourced from PubChem (CID 175468541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).