N-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-fluorobenzamide

C20H17BrFN3O — CID 126192235

IUPACN-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-fluorobenzamide
SMILESCc1cc(/C=N\NC(=O)c2ccc(F)cc2)c(C)n1-c1cccc(Br)c1
InChIInChI=1S/C20H17BrFN3O/c1-13-10-16(14(2)25(13)19-5-3-4-17(21)11-19)12-23-24-20(26)15-6-8-18(22)9-7-15/h3-12H,1-2H3,(H,24,26)/b23-12-
InChIKeyUGZQOTBGGOBPEY-FMCGGJTJSA-N
MW414.28 g/mol
LogP4.76
Rot. Bonds4

About N-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-fluorobenzamide

N-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-fluorobenzamide (PubChem CID 126192235) has the molecular formula C20H17BrFN3O and a molecular weight of 414.28 g/mol. Its IUPAC name is N-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-fluorobenzamide
PubChem CID126192235
Molecular FormulaC20H17BrFN3O
Molecular Weight414.28 g/mol
Exact Mass413.05
IUPAC NameN-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-fluorobenzamide
SMILESCc1cc(/C=N\NC(=O)c2ccc(F)cc2)c(C)n1-c1cccc(Br)c1
InChIInChI=1S/C20H17BrFN3O/c1-13-10-16(14(2)25(13)19-5-3-4-17(21)11-19)12-23-24-20(26)15-6-8-18(22)9-7-15/h3-12H,1-2H3,(H,24,26)/b23-12-
InChIKeyUGZQOTBGGOBPEY-FMCGGJTJSA-N
XLogP4.76
TPSA46.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.28
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]pyridine-3-carboxamide
CID 94838026
N-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-cyanoacetamide
CID 5443233
ethyl 4-[3-[(Z)-[(3-bromobenzoyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 94845649
N-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-4-hydroxybenzamide
CID 9073069
4-acetamido-N-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]benzamide
CID 3992781
N-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-[(2-methylphenyl)methyl-methylsulfonylamino]benzamide
CID 126129169
1-[[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-(2-methylphenyl)urea
CID 3386870
N-[(Z)-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-methoxybenzamide
CID 94838001
N-[(Z)-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylideneamino]-4-fluorobenzamide
CID 126254282
N-(2-bromophenyl)-N'-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]oxamide
CID 98057923
N-[(Z)-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-methylbenzamide
CID 92851154
N-[(E)-[1-(3-bromo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]pyridine-4-carboxamide
CID 21370610

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-fluorobenzamide?
The IUPAC name of N-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-fluorobenzamide (CID 126192235) is N-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-fluorobenzamide.
What is the SMILES notation for N-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-fluorobenzamide?
The canonical SMILES for N-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-fluorobenzamide is Cc1cc(/C=N\NC(=O)c2ccc(F)cc2)c(C)n1-c1cccc(Br)c1.
What is the InChIKey of N-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-fluorobenzamide?
The InChIKey is UGZQOTBGGOBPEY-FMCGGJTJSA-N. The full InChI is InChI=1S/C20H17BrFN3O/c1-13-10-16(14(2)25(13)19-5-3-4-17(21)11-19)12-23-24-20(26)15-6-8-18(22)9-7-15/h3-12H,1-2H3,(H,24,26)/b23-12-.
What are the key properties of N-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-fluorobenzamide?
N-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-fluorobenzamide has a molecular weight of 414.28 g/mol, XLogP of 4.76, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-fluorobenzamide is sourced from PubChem (CID 126192235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).