1-[(2-chloro-4-fluorophenyl)methyl]-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]piperidine-4-carboxamide

C21H20ClFN4O5 — CID 5454653

IUPAC1-[(2-chloro-4-fluorophenyl)methyl]-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]piperidine-4-carboxamide
SMILESO=C(N/N=C\c1cc2c(cc1[N+](=O)[O-])OCO2)C1CCN(Cc2ccc(F)cc2Cl)CC1
InChIInChI=1S/C21H20ClFN4O5/c22-17-8-16(23)2-1-14(17)11-26-5-3-13(4-6-26)21(28)25-24-10-15-7-19-20(32-12-31-19)9-18(15)27(29)30/h1-2,7-10,13H,3-6,11-12H2,(H,25,28)/b24-10-
InChIKeyZEJYDUZPMRCWHH-VROXFSQNSA-N
MW462.87 g/mol
LogP3.48
Rot. Bonds6

About 1-[(2-chloro-4-fluorophenyl)methyl]-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]piperidine-4-carboxamide

1-[(2-chloro-4-fluorophenyl)methyl]-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]piperidine-4-carboxamide (PubChem CID 5454653) has the molecular formula C21H20ClFN4O5 and a molecular weight of 462.87 g/mol. Its IUPAC name is 1-[(2-chloro-4-fluorophenyl)methyl]-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(2-chloro-4-fluorophenyl)methyl]-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]piperidine-4-carboxamide
PubChem CID5454653
Molecular FormulaC21H20ClFN4O5
Molecular Weight462.87 g/mol
Exact Mass462.11
IUPAC Name1-[(2-chloro-4-fluorophenyl)methyl]-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]piperidine-4-carboxamide
SMILESO=C(N/N=C\c1cc2c(cc1[N+](=O)[O-])OCO2)C1CCN(Cc2ccc(F)cc2Cl)CC1
InChIInChI=1S/C21H20ClFN4O5/c22-17-8-16(23)2-1-14(17)11-26-5-3-13(4-6-26)21(28)25-24-10-15-7-19-20(32-12-31-19)9-18(15)27(29)30/h1-2,7-10,13H,3-6,11-12H2,(H,25,28)/b24-10-
InChIKeyZEJYDUZPMRCWHH-VROXFSQNSA-N
XLogP3.48
TPSA106.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.87
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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

3,4-dichloro-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide
CID 6140040
N,N'-bis[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]pentanediamide
CID 4151242
1-[(2-chloro-4-fluorophenyl)methyl]-N-[1-(4-hydroxyphenyl)ethylideneamino]piperidine-4-carboxamide
CID 5183602
(2R)-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]spiro[2.3]hexane-2-carboxamide
CID 5401726
N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 2832948
trans-(1R,2R)-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 6555904
N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-4-propan-2-ylbenzamide
CID 4626627
1-[(2-chloro-4-fluorophenyl)methyl]-N-(1-naphthalen-2-ylethylideneamino)piperidine-4-carboxamide
CID 5183601
3-iodo-N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide
CID 6868984
5-chloro-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1-benzofuran-2-carboxamide
CID 126022966
(1S,6R,7R)-1-methyl-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]bicyclo[4.1.0]heptane-7-carboxamide
CID 124763308
2-(2-ethoxyphenoxy)-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide
CID 3944141

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-4-fluorophenyl)methyl]-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]piperidine-4-carboxamide?
The IUPAC name of 1-[(2-chloro-4-fluorophenyl)methyl]-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]piperidine-4-carboxamide (CID 5454653) is 1-[(2-chloro-4-fluorophenyl)methyl]-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]piperidine-4-carboxamide.
What is the SMILES notation for 1-[(2-chloro-4-fluorophenyl)methyl]-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]piperidine-4-carboxamide?
The canonical SMILES for 1-[(2-chloro-4-fluorophenyl)methyl]-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]piperidine-4-carboxamide is O=C(N/N=C\c1cc2c(cc1[N+](=O)[O-])OCO2)C1CCN(Cc2ccc(F)cc2Cl)CC1.
What is the InChIKey of 1-[(2-chloro-4-fluorophenyl)methyl]-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]piperidine-4-carboxamide?
The InChIKey is ZEJYDUZPMRCWHH-VROXFSQNSA-N. The full InChI is InChI=1S/C21H20ClFN4O5/c22-17-8-16(23)2-1-14(17)11-26-5-3-13(4-6-26)21(28)25-24-10-15-7-19-20(32-12-31-19)9-18(15)27(29)30/h1-2,7-10,13H,3-6,11-12H2,(H,25,28)/b24-10-.
What are the key properties of 1-[(2-chloro-4-fluorophenyl)methyl]-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]piperidine-4-carboxamide?
1-[(2-chloro-4-fluorophenyl)methyl]-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]piperidine-4-carboxamide has a molecular weight of 462.87 g/mol, XLogP of 3.48, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-4-fluorophenyl)methyl]-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]piperidine-4-carboxamide is sourced from PubChem (CID 5454653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).