[(2S)-2-[[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperidin-1-yl]-[2-(4-methoxyphenyl)-5-nitrophenyl]methanone

C28H25FN4O5 — CID 67158686

IUPAC[(2S)-2-[[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperidin-1-yl]-[2-(4-methoxyphenyl)-5-nitrophenyl]methanone
SMILESCOc1ccc(-c2ccc([N+](=O)[O-])cc2C(=O)N2CCCC[C@H]2Cc2nnc(-c3cccc(F)c3)o2)cc1
InChIInChI=1S/C28H25FN4O5/c1-37-23-11-8-18(9-12-23)24-13-10-22(33(35)36)16-25(24)28(34)32-14-3-2-7-21(32)17-26-30-31-27(38-26)19-5-4-6-20(29)15-19/h4-6,8-13,15-16,21H,2-3,7,14,17H2,1H3/t21-/m0/s1
InChIKeyWYSLXNYISXCCEH-NRFANRHFSA-N
MW516.53 g/mol
LogP5.70
Rot. Bonds7

About [(2S)-2-[[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperidin-1-yl]-[2-(4-methoxyphenyl)-5-nitrophenyl]methanone

[(2S)-2-[[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperidin-1-yl]-[2-(4-methoxyphenyl)-5-nitrophenyl]methanone (PubChem CID 67158686) has the molecular formula C28H25FN4O5 and a molecular weight of 516.53 g/mol. Its IUPAC name is [(2S)-2-[[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperidin-1-yl]-[2-(4-methoxyphenyl)-5-nitrophenyl]methanone.

Molecular Properties

Compound Name[(2S)-2-[[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperidin-1-yl]-[2-(4-methoxyphenyl)-5-nitrophenyl]methanone
PubChem CID67158686
Molecular FormulaC28H25FN4O5
Molecular Weight516.53 g/mol
Exact Mass516.18
IUPAC Name[(2S)-2-[[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperidin-1-yl]-[2-(4-methoxyphenyl)-5-nitrophenyl]methanone
SMILESCOc1ccc(-c2ccc([N+](=O)[O-])cc2C(=O)N2CCCC[C@H]2Cc2nnc(-c3cccc(F)c3)o2)cc1
InChIInChI=1S/C28H25FN4O5/c1-37-23-11-8-18(9-12-23)24-13-10-22(33(35)36)16-25(24)28(34)32-14-3-2-7-21(32)17-26-30-31-27(38-26)19-5-4-6-20(29)15-19/h4-6,8-13,15-16,21H,2-3,7,14,17H2,1H3/t21-/m0/s1
InChIKeyWYSLXNYISXCCEH-NRFANRHFSA-N
XLogP5.70
TPSA111.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.53
LogP ≤ 55.70
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperidin-1-yl]-[2-(4-methoxyphenyl)-5-nitrophenyl]methanone?
The IUPAC name of [(2S)-2-[[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperidin-1-yl]-[2-(4-methoxyphenyl)-5-nitrophenyl]methanone (CID 67158686) is [(2S)-2-[[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperidin-1-yl]-[2-(4-methoxyphenyl)-5-nitrophenyl]methanone.
What is the SMILES notation for [(2S)-2-[[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperidin-1-yl]-[2-(4-methoxyphenyl)-5-nitrophenyl]methanone?
The canonical SMILES for [(2S)-2-[[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperidin-1-yl]-[2-(4-methoxyphenyl)-5-nitrophenyl]methanone is COc1ccc(-c2ccc([N+](=O)[O-])cc2C(=O)N2CCCC[C@H]2Cc2nnc(-c3cccc(F)c3)o2)cc1.
What is the InChIKey of [(2S)-2-[[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperidin-1-yl]-[2-(4-methoxyphenyl)-5-nitrophenyl]methanone?
The InChIKey is WYSLXNYISXCCEH-NRFANRHFSA-N. The full InChI is InChI=1S/C28H25FN4O5/c1-37-23-11-8-18(9-12-23)24-13-10-22(33(35)36)16-25(24)28(34)32-14-3-2-7-21(32)17-26-30-31-27(38-26)19-5-4-6-20(29)15-19/h4-6,8-13,15-16,21H,2-3,7,14,17H2,1H3/t21-/m0/s1.
What are the key properties of [(2S)-2-[[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperidin-1-yl]-[2-(4-methoxyphenyl)-5-nitrophenyl]methanone?
[(2S)-2-[[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperidin-1-yl]-[2-(4-methoxyphenyl)-5-nitrophenyl]methanone has a molecular weight of 516.53 g/mol, XLogP of 5.70, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperidin-1-yl]-[2-(4-methoxyphenyl)-5-nitrophenyl]methanone is sourced from PubChem (CID 67158686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).