tert-butyl 4-[5-(4,4-difluoropiperidine-1-carbonyl)-1,2,4-oxadiazol-3-yl]-4-(trifluoromethyl)piperidine-1-carboxylate

C19H25F5N4O4 — CID 176759536

IUPACtert-butyl 4-[5-(4,4-difluoropiperidine-1-carbonyl)-1,2,4-oxadiazol-3-yl]-4-(trifluoromethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2noc(C(=O)N3CCC(F)(F)CC3)n2)(C(F)(F)F)CC1
InChIInChI=1S/C19H25F5N4O4/c1-16(2,3)31-15(30)28-8-4-17(5-9-28,19(22,23)24)14-25-12(32-26-14)13(29)27-10-6-18(20,21)7-11-27/h4-11H2,1-3H3
InChIKeyMIMAVVSLYRLKFS-UHFFFAOYSA-N
MW468.42 g/mol
LogP3.77
Rot. Bonds2

About tert-butyl 4-[5-(4,4-difluoropiperidine-1-carbonyl)-1,2,4-oxadiazol-3-yl]-4-(trifluoromethyl)piperidine-1-carboxylate

tert-butyl 4-[5-(4,4-difluoropiperidine-1-carbonyl)-1,2,4-oxadiazol-3-yl]-4-(trifluoromethyl)piperidine-1-carboxylate (PubChem CID 176759536) has the molecular formula C19H25F5N4O4 and a molecular weight of 468.42 g/mol. Its IUPAC name is tert-butyl 4-[5-(4,4-difluoropiperidine-1-carbonyl)-1,2,4-oxadiazol-3-yl]-4-(trifluoromethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-(4,4-difluoropiperidine-1-carbonyl)-1,2,4-oxadiazol-3-yl]-4-(trifluoromethyl)piperidine-1-carboxylate
PubChem CID176759536
Molecular FormulaC19H25F5N4O4
Molecular Weight468.42 g/mol
Exact Mass468.18
IUPAC Nametert-butyl 4-[5-(4,4-difluoropiperidine-1-carbonyl)-1,2,4-oxadiazol-3-yl]-4-(trifluoromethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2noc(C(=O)N3CCC(F)(F)CC3)n2)(C(F)(F)F)CC1
InChIInChI=1S/C19H25F5N4O4/c1-16(2,3)31-15(30)28-8-4-17(5-9-28,19(22,23)24)14-25-12(32-26-14)13(29)27-10-6-18(20,21)7-11-27/h4-11H2,1-3H3
InChIKeyMIMAVVSLYRLKFS-UHFFFAOYSA-N
XLogP3.77
TPSA88.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.42
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 3,3-difluoropyrrolidine-1-carboxylate
CID 18542424
tert-butyl 4-(dimethylamino)-4-(trifluoromethyl)piperidine-1-carboxylate
CID 134818881
tert-butyl 1-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 71250569
tert-butyl 4-amino-4-(trifluoromethyl)piperidine-1-carboxylate;hydrochloride
CID 91828194
tert-butyl (7S,9R)-7-[4-[5-(3-fluoro-3-methylcyclobutyl)-1,2,4-oxadiazol-3-yl]-4-(trifluoromethyl)piperidine-1-carbonyl]-9-hydroxy-6-azaspiro[3.5]nonane-6-carboxylate
CID 176759356
tert-butyl (3S)-3-fluoro-4-oxo-3-(trifluoromethyl)piperidine-1-carboxylate
CID 135241339
tert-butyl 4,4-dimethyl-5-oxoazepane-1-carboxylate
CID 118230377
tert-butyl 4-[3-(3,3-difluorocyclobutyl)-1,2,4-oxadiazol-5-yl]-4-propan-2-ylpiperidine-1-carboxylate
CID 170621567
tert-butyl 4-fluoro-4-pyrimidin-2-ylpiperidine-1-carboxylate
CID 69455005
tert-butyl 4,4-dimethyl-3-oxopiperidine-1-carboxylate
CID 86276531
4-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylate
CID 170991967
tert-butyl (5R)-3-bromo-1-oxa-2,7-diazaspiro[4.4]non-2-ene-7-carboxylate
CID 58134908

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-(4,4-difluoropiperidine-1-carbonyl)-1,2,4-oxadiazol-3-yl]-4-(trifluoromethyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-(4,4-difluoropiperidine-1-carbonyl)-1,2,4-oxadiazol-3-yl]-4-(trifluoromethyl)piperidine-1-carboxylate (CID 176759536) is tert-butyl 4-[5-(4,4-difluoropiperidine-1-carbonyl)-1,2,4-oxadiazol-3-yl]-4-(trifluoromethyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-(4,4-difluoropiperidine-1-carbonyl)-1,2,4-oxadiazol-3-yl]-4-(trifluoromethyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-(4,4-difluoropiperidine-1-carbonyl)-1,2,4-oxadiazol-3-yl]-4-(trifluoromethyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2noc(C(=O)N3CCC(F)(F)CC3)n2)(C(F)(F)F)CC1.
What is the InChIKey of tert-butyl 4-[5-(4,4-difluoropiperidine-1-carbonyl)-1,2,4-oxadiazol-3-yl]-4-(trifluoromethyl)piperidine-1-carboxylate?
The InChIKey is MIMAVVSLYRLKFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F5N4O4/c1-16(2,3)31-15(30)28-8-4-17(5-9-28,19(22,23)24)14-25-12(32-26-14)13(29)27-10-6-18(20,21)7-11-27/h4-11H2,1-3H3.
What are the key properties of tert-butyl 4-[5-(4,4-difluoropiperidine-1-carbonyl)-1,2,4-oxadiazol-3-yl]-4-(trifluoromethyl)piperidine-1-carboxylate?
tert-butyl 4-[5-(4,4-difluoropiperidine-1-carbonyl)-1,2,4-oxadiazol-3-yl]-4-(trifluoromethyl)piperidine-1-carboxylate has a molecular weight of 468.42 g/mol, XLogP of 3.77, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-(4,4-difluoropiperidine-1-carbonyl)-1,2,4-oxadiazol-3-yl]-4-(trifluoromethyl)piperidine-1-carboxylate is sourced from PubChem (CID 176759536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).