4-[2-amino-2-(3-bromo-4-fluorophenyl)iminoacetyl]-N-(3-cyanophenyl)piperidine-1-carboxamide

C21H19BrFN5O2 — CID 126592801

IUPAC4-[2-amino-2-(3-bromo-4-fluorophenyl)iminoacetyl]-N-(3-cyanophenyl)piperidine-1-carboxamide
SMILESN#Cc1cccc(NC(=O)N2CCC(C(=O)/C(N)=N/c3ccc(F)c(Br)c3)CC2)c1
InChIInChI=1S/C21H19BrFN5O2/c22-17-11-16(4-5-18(17)23)26-20(25)19(29)14-6-8-28(9-7-14)21(30)27-15-3-1-2-13(10-15)12-24/h1-5,10-11,14H,6-9H2,(H2,25,26)(H,27,30)
InChIKeyWQUHSQMOYXCODI-UHFFFAOYSA-N
MW472.32 g/mol
LogP3.96
Rot. Bonds4

About 4-[2-amino-2-(3-bromo-4-fluorophenyl)iminoacetyl]-N-(3-cyanophenyl)piperidine-1-carboxamide

4-[2-amino-2-(3-bromo-4-fluorophenyl)iminoacetyl]-N-(3-cyanophenyl)piperidine-1-carboxamide (PubChem CID 126592801) has the molecular formula C21H19BrFN5O2 and a molecular weight of 472.32 g/mol. Its IUPAC name is 4-[2-amino-2-(3-bromo-4-fluorophenyl)iminoacetyl]-N-(3-cyanophenyl)piperidine-1-carboxamide.

Molecular Properties

Compound Name4-[2-amino-2-(3-bromo-4-fluorophenyl)iminoacetyl]-N-(3-cyanophenyl)piperidine-1-carboxamide
PubChem CID126592801
Molecular FormulaC21H19BrFN5O2
Molecular Weight472.32 g/mol
Exact Mass471.07
IUPAC Name4-[2-amino-2-(3-bromo-4-fluorophenyl)iminoacetyl]-N-(3-cyanophenyl)piperidine-1-carboxamide
SMILESN#Cc1cccc(NC(=O)N2CCC(C(=O)/C(N)=N/c3ccc(F)c(Br)c3)CC2)c1
InChIInChI=1S/C21H19BrFN5O2/c22-17-11-16(4-5-18(17)23)26-20(25)19(29)14-6-8-28(9-7-14)21(30)27-15-3-1-2-13(10-15)12-24/h1-5,10-11,14H,6-9H2,(H2,25,26)(H,27,30)
InChIKeyWQUHSQMOYXCODI-UHFFFAOYSA-N
XLogP3.96
TPSA111.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.32
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-[2-amino-2-(3-bromo-4-fluorophenyl)iminoacetyl]-N-(5-cyano-3-pyridinyl)piperidine-1-carboxamide
CID 126592781
4-[2-(3-bromo-4-fluorophenyl)imino-2-(hydroxyamino)acetyl]-N-[4-(methylamino)phenyl]piperidine-1-carboxamide
CID 145256925
4-[2-amino-2-(3-bromo-4-fluorophenyl)iminoacetyl]-N-[4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]piperidine-1-carboxamide
CID 126592772
N'-(3-bromo-4-fluorophenyl)-2-oxo-2-(1-sulfamoylazepan-4-yl)ethanimidamide
CID 126592834
N-(3-cyanophenyl)-3-hydroxy-4-methylpiperidine-1-carboxamide
CID 103896286
N-(3-cyanophenyl)-4-(dimethylamino)azepane-1-carboxamide
CID 56900491
4-(3-cyanophenyl)-N-(3,4-difluorophenyl)piperazine-1-carboxamide
CID 113114880
1-N-(3-fluorophenyl)piperidine-1,4-dicarboxamide
CID 108893994
4-N-(3-cyanophenyl)-1-N-(3,4-difluorophenyl)cyclohexane-1,4-dicarboxamide
CID 109151170
4-[(2Z)-2-(3-bromo-4-fluoroanilino)-2-iodoiminoacetyl]-N-(6-cyano-5-methoxy-3-pyridinyl)piperidine-1-carboxamide
CID 126593109
1-N-(3-methylphenyl)piperidine-1,4-dicarboxamide
CID 16645831
N-(3-cyanophenyl)-4-[(4-fluorophenyl)methyl]piperazine-1-carboxamide
CID 113107615

Frequently Asked Questions

What is the IUPAC name of 4-[2-amino-2-(3-bromo-4-fluorophenyl)iminoacetyl]-N-(3-cyanophenyl)piperidine-1-carboxamide?
The IUPAC name of 4-[2-amino-2-(3-bromo-4-fluorophenyl)iminoacetyl]-N-(3-cyanophenyl)piperidine-1-carboxamide (CID 126592801) is 4-[2-amino-2-(3-bromo-4-fluorophenyl)iminoacetyl]-N-(3-cyanophenyl)piperidine-1-carboxamide.
What is the SMILES notation for 4-[2-amino-2-(3-bromo-4-fluorophenyl)iminoacetyl]-N-(3-cyanophenyl)piperidine-1-carboxamide?
The canonical SMILES for 4-[2-amino-2-(3-bromo-4-fluorophenyl)iminoacetyl]-N-(3-cyanophenyl)piperidine-1-carboxamide is N#Cc1cccc(NC(=O)N2CCC(C(=O)/C(N)=N/c3ccc(F)c(Br)c3)CC2)c1.
What is the InChIKey of 4-[2-amino-2-(3-bromo-4-fluorophenyl)iminoacetyl]-N-(3-cyanophenyl)piperidine-1-carboxamide?
The InChIKey is WQUHSQMOYXCODI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrFN5O2/c22-17-11-16(4-5-18(17)23)26-20(25)19(29)14-6-8-28(9-7-14)21(30)27-15-3-1-2-13(10-15)12-24/h1-5,10-11,14H,6-9H2,(H2,25,26)(H,27,30).
What are the key properties of 4-[2-amino-2-(3-bromo-4-fluorophenyl)iminoacetyl]-N-(3-cyanophenyl)piperidine-1-carboxamide?
4-[2-amino-2-(3-bromo-4-fluorophenyl)iminoacetyl]-N-(3-cyanophenyl)piperidine-1-carboxamide has a molecular weight of 472.32 g/mol, XLogP of 3.96, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-amino-2-(3-bromo-4-fluorophenyl)iminoacetyl]-N-(3-cyanophenyl)piperidine-1-carboxamide is sourced from PubChem (CID 126592801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).