1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2-methyl-3-nitrophenyl)piperidine-4-carboxamide

C22H22FN5O4 — CID 38152069

IUPAC1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2-methyl-3-nitrophenyl)piperidine-4-carboxamide
SMILESCc1c(NC(=O)C2CCN(Cc3nc(-c4ccc(F)cc4)no3)CC2)cccc1[N+](=O)[O-]
InChIInChI=1S/C22H22FN5O4/c1-14-18(3-2-4-19(14)28(30)31)24-22(29)16-9-11-27(12-10-16)13-20-25-21(26-32-20)15-5-7-17(23)8-6-15/h2-8,16H,9-13H2,1H3,(H,24,29)
InChIKeyYWEIOFXOFQTQDU-UHFFFAOYSA-N
MW439.45 g/mol
LogP3.94
Rot. Bonds6

About 1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2-methyl-3-nitrophenyl)piperidine-4-carboxamide

1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2-methyl-3-nitrophenyl)piperidine-4-carboxamide (PubChem CID 38152069) has the molecular formula C22H22FN5O4 and a molecular weight of 439.45 g/mol. Its IUPAC name is 1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2-methyl-3-nitrophenyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2-methyl-3-nitrophenyl)piperidine-4-carboxamide
PubChem CID38152069
Molecular FormulaC22H22FN5O4
Molecular Weight439.45 g/mol
Exact Mass439.17
IUPAC Name1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2-methyl-3-nitrophenyl)piperidine-4-carboxamide
SMILESCc1c(NC(=O)C2CCN(Cc3nc(-c4ccc(F)cc4)no3)CC2)cccc1[N+](=O)[O-]
InChIInChI=1S/C22H22FN5O4/c1-14-18(3-2-4-19(14)28(30)31)24-22(29)16-9-11-27(12-10-16)13-20-25-21(26-32-20)15-5-7-17(23)8-6-15/h2-8,16H,9-13H2,1H3,(H,24,29)
InChIKeyYWEIOFXOFQTQDU-UHFFFAOYSA-N
XLogP3.94
TPSA114.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.45
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(2,4-difluorophenyl)-1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide
CID 38151883
1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-naphthalen-1-ylpiperidine-4-carboxamide
CID 38141616
1-(4-fluorobenzoyl)-N-(2-methyl-3-nitrophenyl)piperidine-4-carboxamide
CID 17223933
1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylpiperidine-4-carboxamide
CID 38151397
N-(2-methyl-3-nitrophenyl)-1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carboxamide
CID 43935071
1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2-methyl-5-nitrophenyl)piperidine-4-carboxamide
CID 38144326
1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2,3-dimethylphenyl)piperidine-4-carboxamide
CID 38155254
N-(3-chloro-2-methylphenyl)-1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide
CID 20922943
N-(3-methylphenyl)-1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide
CID 38141561
1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-phenylpiperidine-4-carboxamide
CID 26674950
N-(2-chloro-5-nitrophenyl)-1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide
CID 38157737
1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2-ethylphenyl)piperidine-4-carboxamide
CID 38147243

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2-methyl-3-nitrophenyl)piperidine-4-carboxamide?
The IUPAC name of 1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2-methyl-3-nitrophenyl)piperidine-4-carboxamide (CID 38152069) is 1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2-methyl-3-nitrophenyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2-methyl-3-nitrophenyl)piperidine-4-carboxamide?
The canonical SMILES for 1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2-methyl-3-nitrophenyl)piperidine-4-carboxamide is Cc1c(NC(=O)C2CCN(Cc3nc(-c4ccc(F)cc4)no3)CC2)cccc1[N+](=O)[O-].
What is the InChIKey of 1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2-methyl-3-nitrophenyl)piperidine-4-carboxamide?
The InChIKey is YWEIOFXOFQTQDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5O4/c1-14-18(3-2-4-19(14)28(30)31)24-22(29)16-9-11-27(12-10-16)13-20-25-21(26-32-20)15-5-7-17(23)8-6-15/h2-8,16H,9-13H2,1H3,(H,24,29).
What are the key properties of 1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2-methyl-3-nitrophenyl)piperidine-4-carboxamide?
1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2-methyl-3-nitrophenyl)piperidine-4-carboxamide has a molecular weight of 439.45 g/mol, XLogP of 3.94, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2-methyl-3-nitrophenyl)piperidine-4-carboxamide is sourced from PubChem (CID 38152069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).