N-[(3-fluorophenyl)methylideneamino]-2,5-dimethyl-1-phenylpyrrole-3-carboxamide

C20H18FN3O — CID 2368385

IUPACN-[(3-fluorophenyl)methylideneamino]-2,5-dimethyl-1-phenylpyrrole-3-carboxamide
SMILESCc1cc(C(=O)NN=Cc2cccc(F)c2)c(C)n1-c1ccccc1
InChIInChI=1S/C20H18FN3O/c1-14-11-19(15(2)24(14)18-9-4-3-5-10-18)20(25)23-22-13-16-7-6-8-17(21)12-16/h3-13H,1-2H3,(H,23,25)
InChIKeyQILCGCPCULQLSA-UHFFFAOYSA-N
MW335.38 g/mol
LogP4.00
Rot. Bonds4

About N-[(3-fluorophenyl)methylideneamino]-2,5-dimethyl-1-phenylpyrrole-3-carboxamide

N-[(3-fluorophenyl)methylideneamino]-2,5-dimethyl-1-phenylpyrrole-3-carboxamide (PubChem CID 2368385) has the molecular formula C20H18FN3O and a molecular weight of 335.38 g/mol. Its IUPAC name is N-[(3-fluorophenyl)methylideneamino]-2,5-dimethyl-1-phenylpyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[(3-fluorophenyl)methylideneamino]-2,5-dimethyl-1-phenylpyrrole-3-carboxamide
PubChem CID2368385
Molecular FormulaC20H18FN3O
Molecular Weight335.38 g/mol
Exact Mass335.14
IUPAC NameN-[(3-fluorophenyl)methylideneamino]-2,5-dimethyl-1-phenylpyrrole-3-carboxamide
SMILESCc1cc(C(=O)NN=Cc2cccc(F)c2)c(C)n1-c1ccccc1
InChIInChI=1S/C20H18FN3O/c1-14-11-19(15(2)24(14)18-9-4-3-5-10-18)20(25)23-22-13-16-7-6-8-17(21)12-16/h3-13H,1-2H3,(H,23,25)
InChIKeyQILCGCPCULQLSA-UHFFFAOYSA-N
XLogP4.00
TPSA46.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.38
LogP ≤ 54.00
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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Frequently Asked Questions

What is the IUPAC name of N-[(3-fluorophenyl)methylideneamino]-2,5-dimethyl-1-phenylpyrrole-3-carboxamide?
The IUPAC name of N-[(3-fluorophenyl)methylideneamino]-2,5-dimethyl-1-phenylpyrrole-3-carboxamide (CID 2368385) is N-[(3-fluorophenyl)methylideneamino]-2,5-dimethyl-1-phenylpyrrole-3-carboxamide.
What is the SMILES notation for N-[(3-fluorophenyl)methylideneamino]-2,5-dimethyl-1-phenylpyrrole-3-carboxamide?
The canonical SMILES for N-[(3-fluorophenyl)methylideneamino]-2,5-dimethyl-1-phenylpyrrole-3-carboxamide is Cc1cc(C(=O)NN=Cc2cccc(F)c2)c(C)n1-c1ccccc1.
What is the InChIKey of N-[(3-fluorophenyl)methylideneamino]-2,5-dimethyl-1-phenylpyrrole-3-carboxamide?
The InChIKey is QILCGCPCULQLSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN3O/c1-14-11-19(15(2)24(14)18-9-4-3-5-10-18)20(25)23-22-13-16-7-6-8-17(21)12-16/h3-13H,1-2H3,(H,23,25).
What are the key properties of N-[(3-fluorophenyl)methylideneamino]-2,5-dimethyl-1-phenylpyrrole-3-carboxamide?
N-[(3-fluorophenyl)methylideneamino]-2,5-dimethyl-1-phenylpyrrole-3-carboxamide has a molecular weight of 335.38 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluorophenyl)methylideneamino]-2,5-dimethyl-1-phenylpyrrole-3-carboxamide is sourced from PubChem (CID 2368385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).