(2,6-dimethyl-3-pyridinyl) 4-[5-(3,4-difluorophenyl)-1,2,4-oxadiazol-3-yl]piperidine-1-carboxylate

C21H20F2N4O3 — CID 58270766

IUPAC(2,6-dimethyl-3-pyridinyl) 4-[5-(3,4-difluorophenyl)-1,2,4-oxadiazol-3-yl]piperidine-1-carboxylate
SMILESCc1ccc(OC(=O)N2CCC(c3noc(-c4ccc(F)c(F)c4)n3)CC2)c(C)n1
InChIInChI=1S/C21H20F2N4O3/c1-12-3-6-18(13(2)24-12)29-21(28)27-9-7-14(8-10-27)19-25-20(30-26-19)15-4-5-16(22)17(23)11-15/h3-6,11,14H,7-10H2,1-2H3
InChIKeyXJFRLBKSPDZTGG-UHFFFAOYSA-N
MW414.41 g/mol
LogP4.41
Rot. Bonds3

About (2,6-dimethyl-3-pyridinyl) 4-[5-(3,4-difluorophenyl)-1,2,4-oxadiazol-3-yl]piperidine-1-carboxylate

(2,6-dimethyl-3-pyridinyl) 4-[5-(3,4-difluorophenyl)-1,2,4-oxadiazol-3-yl]piperidine-1-carboxylate (PubChem CID 58270766) has the molecular formula C21H20F2N4O3 and a molecular weight of 414.41 g/mol. Its IUPAC name is (2,6-dimethyl-3-pyridinyl) 4-[5-(3,4-difluorophenyl)-1,2,4-oxadiazol-3-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Name(2,6-dimethyl-3-pyridinyl) 4-[5-(3,4-difluorophenyl)-1,2,4-oxadiazol-3-yl]piperidine-1-carboxylate
PubChem CID58270766
Molecular FormulaC21H20F2N4O3
Molecular Weight414.41 g/mol
Exact Mass414.15
IUPAC Name(2,6-dimethyl-3-pyridinyl) 4-[5-(3,4-difluorophenyl)-1,2,4-oxadiazol-3-yl]piperidine-1-carboxylate
SMILESCc1ccc(OC(=O)N2CCC(c3noc(-c4ccc(F)c(F)c4)n3)CC2)c(C)n1
InChIInChI=1S/C21H20F2N4O3/c1-12-3-6-18(13(2)24-12)29-21(28)27-9-7-14(8-10-27)19-25-20(30-26-19)15-4-5-16(22)17(23)11-15/h3-6,11,14H,7-10H2,1-2H3
InChIKeyXJFRLBKSPDZTGG-UHFFFAOYSA-N
XLogP4.41
TPSA81.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.41
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2,6-dimethyl-3-pyridinyl) 4-[5-(3,4-difluorophenyl)-1,2,4-oxadiazol-3-yl]piperidine-1-carboxylate?
The IUPAC name of (2,6-dimethyl-3-pyridinyl) 4-[5-(3,4-difluorophenyl)-1,2,4-oxadiazol-3-yl]piperidine-1-carboxylate (CID 58270766) is (2,6-dimethyl-3-pyridinyl) 4-[5-(3,4-difluorophenyl)-1,2,4-oxadiazol-3-yl]piperidine-1-carboxylate.
What is the SMILES notation for (2,6-dimethyl-3-pyridinyl) 4-[5-(3,4-difluorophenyl)-1,2,4-oxadiazol-3-yl]piperidine-1-carboxylate?
The canonical SMILES for (2,6-dimethyl-3-pyridinyl) 4-[5-(3,4-difluorophenyl)-1,2,4-oxadiazol-3-yl]piperidine-1-carboxylate is Cc1ccc(OC(=O)N2CCC(c3noc(-c4ccc(F)c(F)c4)n3)CC2)c(C)n1.
What is the InChIKey of (2,6-dimethyl-3-pyridinyl) 4-[5-(3,4-difluorophenyl)-1,2,4-oxadiazol-3-yl]piperidine-1-carboxylate?
The InChIKey is XJFRLBKSPDZTGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N4O3/c1-12-3-6-18(13(2)24-12)29-21(28)27-9-7-14(8-10-27)19-25-20(30-26-19)15-4-5-16(22)17(23)11-15/h3-6,11,14H,7-10H2,1-2H3.
What are the key properties of (2,6-dimethyl-3-pyridinyl) 4-[5-(3,4-difluorophenyl)-1,2,4-oxadiazol-3-yl]piperidine-1-carboxylate?
(2,6-dimethyl-3-pyridinyl) 4-[5-(3,4-difluorophenyl)-1,2,4-oxadiazol-3-yl]piperidine-1-carboxylate has a molecular weight of 414.41 g/mol, XLogP of 4.41, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethyl-3-pyridinyl) 4-[5-(3,4-difluorophenyl)-1,2,4-oxadiazol-3-yl]piperidine-1-carboxylate is sourced from PubChem (CID 58270766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).