tert-butyl 4-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl-phenylcarbamoyl]-4-fluoropiperidine-1-carboxylate

C26H28F3N5O4 — CID 156891686

IUPACtert-butyl 4-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl-phenylcarbamoyl]-4-fluoropiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(F)(C(=O)N(Cc2ccc(-c3nnc(C(F)F)o3)cn2)c2ccccc2)CC1
InChIInChI=1S/C26H28F3N5O4/c1-25(2,3)38-24(36)33-13-11-26(29,12-14-33)23(35)34(19-7-5-4-6-8-19)16-18-10-9-17(15-30-18)21-31-32-22(37-21)20(27)28/h4-10,15,20H,11-14,16H2,1-3H3
InChIKeyXZHRQLKJHOQUEF-UHFFFAOYSA-N
MW531.54 g/mol
LogP5.34
Rot. Bonds6

About tert-butyl 4-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl-phenylcarbamoyl]-4-fluoropiperidine-1-carboxylate

tert-butyl 4-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl-phenylcarbamoyl]-4-fluoropiperidine-1-carboxylate (PubChem CID 156891686) has the molecular formula C26H28F3N5O4 and a molecular weight of 531.54 g/mol. Its IUPAC name is tert-butyl 4-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl-phenylcarbamoyl]-4-fluoropiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl-phenylcarbamoyl]-4-fluoropiperidine-1-carboxylate
PubChem CID156891686
Molecular FormulaC26H28F3N5O4
Molecular Weight531.54 g/mol
Exact Mass531.21
IUPAC Nametert-butyl 4-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl-phenylcarbamoyl]-4-fluoropiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(F)(C(=O)N(Cc2ccc(-c3nnc(C(F)F)o3)cn2)c2ccccc2)CC1
InChIInChI=1S/C26H28F3N5O4/c1-25(2,3)38-24(36)33-13-11-26(29,12-14-33)23(35)34(19-7-5-4-6-8-19)16-18-10-9-17(15-30-18)21-31-32-22(37-21)20(27)28/h4-10,15,20H,11-14,16H2,1-3H3
InChIKeyXZHRQLKJHOQUEF-UHFFFAOYSA-N
XLogP5.34
TPSA101.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.54
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl-phenylcarbamoyl]-4-fluoropiperidine-1-carboxylate with MolForge

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Related Compounds

N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-1-ethyl-4-fluoro-N-(3-fluorophenyl)piperidine-4-carboxamide
CID 156891692
N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-4-fluoro-N-(3-fluorophenyl)piperidine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 175460662
tert-butyl 4-[[7-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]imidazo[1,2-a]pyridin-2-yl]methyl-phenylcarbamoyl]piperazine-1-carboxylate
CID 156840609
N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-1-ethyl-4-fluoro-N-phenylpiperidine-4-carboxamide
CID 156891786
tert-butyl 4-[2-[N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]anilino]-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate
CID 169230870
tert-butyl 4-[3-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]triazol-4-yl]phenyl]piperazine-1-carboxylate
CID 162767373
N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-3-fluoro-N-(3-fluorophenyl)-1-(oxan-4-yl)azetidine-3-carboxamide
CID 156891732
(1S,4S)-N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-N-phenyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide
CID 171513979
N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-4-ethyl-N-(3-fluorophenyl)piperazine-1-carboxamide
CID 140894985
tert-butyl (3S)-6-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]triazol-4-yl]-2,4-dioxospiro[1H-quinoline-3,3'-pyrrolidine]-1'-carboxylate
CID 162722028
tert-butyl 5-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]triazol-4-yl]-1,3-dihydroisoindole-2-carboxylate
CID 162767418
N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-3-fluoro-N-(3-fluorophenyl)-1-[1-(oxetan-3-yl)azetidin-3-yl]azetidine-3-carboxamide
CID 156891752

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl-phenylcarbamoyl]-4-fluoropiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl-phenylcarbamoyl]-4-fluoropiperidine-1-carboxylate (CID 156891686) is tert-butyl 4-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl-phenylcarbamoyl]-4-fluoropiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl-phenylcarbamoyl]-4-fluoropiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl-phenylcarbamoyl]-4-fluoropiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(F)(C(=O)N(Cc2ccc(-c3nnc(C(F)F)o3)cn2)c2ccccc2)CC1.
What is the InChIKey of tert-butyl 4-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl-phenylcarbamoyl]-4-fluoropiperidine-1-carboxylate?
The InChIKey is XZHRQLKJHOQUEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N5O4/c1-25(2,3)38-24(36)33-13-11-26(29,12-14-33)23(35)34(19-7-5-4-6-8-19)16-18-10-9-17(15-30-18)21-31-32-22(37-21)20(27)28/h4-10,15,20H,11-14,16H2,1-3H3.
What are the key properties of tert-butyl 4-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl-phenylcarbamoyl]-4-fluoropiperidine-1-carboxylate?
tert-butyl 4-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl-phenylcarbamoyl]-4-fluoropiperidine-1-carboxylate has a molecular weight of 531.54 g/mol, XLogP of 5.34, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl-phenylcarbamoyl]-4-fluoropiperidine-1-carboxylate is sourced from PubChem (CID 156891686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).