tert-butyl 3-[[[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]amino]methyl]piperidine-1-carboxylate

C19H26F3N3O4 — CID 86877406

IUPACtert-butyl 3-[[[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]amino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(CNC(=O)Cn2cccc(C(F)(F)F)c2=O)C1
InChIInChI=1S/C19H26F3N3O4/c1-18(2,3)29-17(28)25-9-4-6-13(11-25)10-23-15(26)12-24-8-5-7-14(16(24)27)19(20,21)22/h5,7-8,13H,4,6,9-12H2,1-3H3,(H,23,26)
InChIKeyIJGGWGVDQZELRR-UHFFFAOYSA-N
MW417.43 g/mol
LogP2.63
Rot. Bonds4

About tert-butyl 3-[[[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]amino]methyl]piperidine-1-carboxylate

tert-butyl 3-[[[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]amino]methyl]piperidine-1-carboxylate (PubChem CID 86877406) has the molecular formula C19H26F3N3O4 and a molecular weight of 417.43 g/mol. Its IUPAC name is tert-butyl 3-[[[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]amino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]amino]methyl]piperidine-1-carboxylate
PubChem CID86877406
Molecular FormulaC19H26F3N3O4
Molecular Weight417.43 g/mol
Exact Mass417.19
IUPAC Nametert-butyl 3-[[[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]amino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(CNC(=O)Cn2cccc(C(F)(F)F)c2=O)C1
InChIInChI=1S/C19H26F3N3O4/c1-18(2,3)29-17(28)25-9-4-6-13(11-25)10-23-15(26)12-24-8-5-7-14(16(24)27)19(20,21)22/h5,7-8,13H,4,6,9-12H2,1-3H3,(H,23,26)
InChIKeyIJGGWGVDQZELRR-UHFFFAOYSA-N
XLogP2.63
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.43
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 3-[[2-(trifluoromethyl)phenoxy]methyl]piperidine-1-carboxylate
CID 169223787
tert-butyl (3R)-3-[[2-(trifluoromethyl)phenoxy]methyl]piperidine-1-carboxylate
CID 175699659
tert-butyl (3R)-3-[(2-fluoroanilino)methyl]piperidine-1-carboxylate
CID 97056732
tert-butyl 3-[[[ethyl(methyl)carbamoyl]amino]methyl]piperidine-1-carboxylate
CID 71934310
tert-butyl N-methyl-N-[2-methyl-3-[[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]amino]propyl]carbamate
CID 86934605
tert-butyl 3-[(2-methylbutanoylamino)methyl]piperidine-1-carboxylate
CID 60618286
tert-butyl 3-[(2,6-dibromoanilino)methyl]piperidine-1-carboxylate
CID 107597491
tert-butyl 3-[[2-(4-fluorophenyl)ethylamino]methyl]piperidine-1-carboxylate
CID 113239051
tert-butyl (3R)-3-[[[5-(difluoromethyl)-1H-pyrazole-3-carbonyl]amino]methyl]piperidine-1-carboxylate
CID 155957953
tert-butyl 3-[[[(2S)-2-aminopropanoyl]amino]methyl]piperidine-1-carboxylate
CID 66564087
tert-butyl 3-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]piperidine-1-carboxylate
CID 104857530
N-(3-hydroxybutyl)-2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetamide
CID 111429139

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]amino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]amino]methyl]piperidine-1-carboxylate (CID 86877406) is tert-butyl 3-[[[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]amino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]amino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]amino]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(CNC(=O)Cn2cccc(C(F)(F)F)c2=O)C1.
What is the InChIKey of tert-butyl 3-[[[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]amino]methyl]piperidine-1-carboxylate?
The InChIKey is IJGGWGVDQZELRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26F3N3O4/c1-18(2,3)29-17(28)25-9-4-6-13(11-25)10-23-15(26)12-24-8-5-7-14(16(24)27)19(20,21)22/h5,7-8,13H,4,6,9-12H2,1-3H3,(H,23,26).
What are the key properties of tert-butyl 3-[[[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]amino]methyl]piperidine-1-carboxylate?
tert-butyl 3-[[[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]amino]methyl]piperidine-1-carboxylate has a molecular weight of 417.43 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 86877406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).