5-[1-(2,6-difluoro-4-nitrophenyl)piperidin-3-yl]-N,N-dimethyl-1,2,4-oxadiazol-3-amine

C15H17F2N5O3 — CID 133497528

IUPAC5-[1-(2,6-difluoro-4-nitrophenyl)piperidin-3-yl]-N,N-dimethyl-1,2,4-oxadiazol-3-amine
SMILESCN(C)c1noc(C2CCCN(c3c(F)cc([N+](=O)[O-])cc3F)C2)n1
InChIInChI=1S/C15H17F2N5O3/c1-20(2)15-18-14(25-19-15)9-4-3-5-21(8-9)13-11(16)6-10(22(23)24)7-12(13)17/h6-7,9H,3-5,8H2,1-2H3
InChIKeyOYCTUZONPSZXMS-UHFFFAOYSA-N
MW353.33 g/mol
LogP2.71
Rot. Bonds4

About 5-[1-(2,6-difluoro-4-nitrophenyl)piperidin-3-yl]-N,N-dimethyl-1,2,4-oxadiazol-3-amine

5-[1-(2,6-difluoro-4-nitrophenyl)piperidin-3-yl]-N,N-dimethyl-1,2,4-oxadiazol-3-amine (PubChem CID 133497528) has the molecular formula C15H17F2N5O3 and a molecular weight of 353.33 g/mol. Its IUPAC name is 5-[1-(2,6-difluoro-4-nitrophenyl)piperidin-3-yl]-N,N-dimethyl-1,2,4-oxadiazol-3-amine.

Molecular Properties

Compound Name5-[1-(2,6-difluoro-4-nitrophenyl)piperidin-3-yl]-N,N-dimethyl-1,2,4-oxadiazol-3-amine
PubChem CID133497528
Molecular FormulaC15H17F2N5O3
Molecular Weight353.33 g/mol
Exact Mass353.13
IUPAC Name5-[1-(2,6-difluoro-4-nitrophenyl)piperidin-3-yl]-N,N-dimethyl-1,2,4-oxadiazol-3-amine
SMILESCN(C)c1noc(C2CCCN(c3c(F)cc([N+](=O)[O-])cc3F)C2)n1
InChIInChI=1S/C15H17F2N5O3/c1-20(2)15-18-14(25-19-15)9-4-3-5-21(8-9)13-11(16)6-10(22(23)24)7-12(13)17/h6-7,9H,3-5,8H2,1-2H3
InChIKeyOYCTUZONPSZXMS-UHFFFAOYSA-N
XLogP2.71
TPSA88.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.33
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N,N-dimethyl-5-[1-(2-nitrophenyl)piperidin-3-yl]-1,2,4-oxadiazol-3-amine
CID 133497591
N,N-dimethyl-5-[1-(3-methyl-4-nitrophenyl)piperidin-3-yl]-1,2,4-oxadiazol-3-amine
CID 133497627
5-[1-[4-(dimethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]piperidin-3-yl]-N,N-dimethyl-1,2,4-oxadiazol-3-amine
CID 133497568
5-[1-(2-amino-6-chloropyrimidin-4-yl)piperidin-3-yl]-N,N-dimethyl-1,2,4-oxadiazol-3-amine
CID 133497526
N,N-dimethyl-5-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-3-yl]-1,2,4-oxadiazol-3-amine
CID 133497553
2-[(3S)-3-[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]pyrido[1,2-a]pyrimidin-4-one
CID 164640811
N,N-dimethyl-5-[(3R)-1-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-3-yl]-1,2,4-oxadiazol-3-amine
CID 124889277
1-(2,6-difluoro-4-nitrophenyl)pyrrolidin-3-ol
CID 58296081
(3R,5R)-1-(2,6-difluoro-4-nitrophenyl)-3,5-dimethylpiperidine
CID 124560155
3-(4-fluorophenyl)-5-[1-(5-nitro-2-pyridinyl)piperidin-3-yl]-1,2,4-oxadiazole
CID 133282085
N,N-dimethyl-5-[1-(1H-pyrazolo[3,4-b]pyridin-4-yl)piperidin-3-yl]-1,2,4-oxadiazol-3-amine
CID 166306629
3-[(3S)-3-[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-5,6-dimethylpyridazine-4-carbonitrile
CID 124882909

Frequently Asked Questions

What is the IUPAC name of 5-[1-(2,6-difluoro-4-nitrophenyl)piperidin-3-yl]-N,N-dimethyl-1,2,4-oxadiazol-3-amine?
The IUPAC name of 5-[1-(2,6-difluoro-4-nitrophenyl)piperidin-3-yl]-N,N-dimethyl-1,2,4-oxadiazol-3-amine (CID 133497528) is 5-[1-(2,6-difluoro-4-nitrophenyl)piperidin-3-yl]-N,N-dimethyl-1,2,4-oxadiazol-3-amine.
What is the SMILES notation for 5-[1-(2,6-difluoro-4-nitrophenyl)piperidin-3-yl]-N,N-dimethyl-1,2,4-oxadiazol-3-amine?
The canonical SMILES for 5-[1-(2,6-difluoro-4-nitrophenyl)piperidin-3-yl]-N,N-dimethyl-1,2,4-oxadiazol-3-amine is CN(C)c1noc(C2CCCN(c3c(F)cc([N+](=O)[O-])cc3F)C2)n1.
What is the InChIKey of 5-[1-(2,6-difluoro-4-nitrophenyl)piperidin-3-yl]-N,N-dimethyl-1,2,4-oxadiazol-3-amine?
The InChIKey is OYCTUZONPSZXMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F2N5O3/c1-20(2)15-18-14(25-19-15)9-4-3-5-21(8-9)13-11(16)6-10(22(23)24)7-12(13)17/h6-7,9H,3-5,8H2,1-2H3.
What are the key properties of 5-[1-(2,6-difluoro-4-nitrophenyl)piperidin-3-yl]-N,N-dimethyl-1,2,4-oxadiazol-3-amine?
5-[1-(2,6-difluoro-4-nitrophenyl)piperidin-3-yl]-N,N-dimethyl-1,2,4-oxadiazol-3-amine has a molecular weight of 353.33 g/mol, XLogP of 2.71, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(2,6-difluoro-4-nitrophenyl)piperidin-3-yl]-N,N-dimethyl-1,2,4-oxadiazol-3-amine is sourced from PubChem (CID 133497528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).