N-[4-(dimethylamino)-3-[[2,2-dimethylpropanoyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl]furan-2-carboxamide

C26H30FN3O3 — CID 42816360

IUPACN-[4-(dimethylamino)-3-[[2,2-dimethylpropanoyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl]furan-2-carboxamide
SMILESCN(C)c1ccc(NC(=O)c2ccco2)cc1CN(Cc1ccc(F)cc1)C(=O)C(C)(C)C
InChIInChI=1S/C26H30FN3O3/c1-26(2,3)25(32)30(16-18-8-10-20(27)11-9-18)17-19-15-21(12-13-22(19)29(4)5)28-24(31)23-7-6-14-33-23/h6-15H,16-17H2,1-5H3,(H,28,31)
InChIKeyFMCXTIQUAZKWBV-UHFFFAOYSA-N
MW451.54 g/mol
LogP5.31
Rot. Bonds7

About N-[4-(dimethylamino)-3-[[2,2-dimethylpropanoyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl]furan-2-carboxamide

N-[4-(dimethylamino)-3-[[2,2-dimethylpropanoyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl]furan-2-carboxamide (PubChem CID 42816360) has the molecular formula C26H30FN3O3 and a molecular weight of 451.54 g/mol. Its IUPAC name is N-[4-(dimethylamino)-3-[[2,2-dimethylpropanoyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[4-(dimethylamino)-3-[[2,2-dimethylpropanoyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl]furan-2-carboxamide
PubChem CID42816360
Molecular FormulaC26H30FN3O3
Molecular Weight451.54 g/mol
Exact Mass451.23
IUPAC NameN-[4-(dimethylamino)-3-[[2,2-dimethylpropanoyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl]furan-2-carboxamide
SMILESCN(C)c1ccc(NC(=O)c2ccco2)cc1CN(Cc1ccc(F)cc1)C(=O)C(C)(C)C
InChIInChI=1S/C26H30FN3O3/c1-26(2,3)25(32)30(16-18-8-10-20(27)11-9-18)17-19-15-21(12-13-22(19)29(4)5)28-24(31)23-7-6-14-33-23/h6-15H,16-17H2,1-5H3,(H,28,31)
InChIKeyFMCXTIQUAZKWBV-UHFFFAOYSA-N
XLogP5.31
TPSA65.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.54
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[3-[[cyclohexyl(2,2-dimethylpropanoyl)amino]methyl]-4-(dimethylamino)phenyl]furan-2-carboxamide
CID 42817047
N-[3-[[tert-butylcarbamoyl(furan-2-ylmethyl)amino]methyl]-4-(dimethylamino)phenyl]furan-2-carboxamide
CID 46138547
N-[4-(dimethylamino)-3-[[2-ethylbutanoyl(furan-2-ylmethyl)amino]methyl]phenyl]furan-2-carboxamide
CID 42817244
N-(4-fluorophenyl)furan-2-carboxamide
CID 531893
N-[3-amino-4-(dimethylamino)phenyl]furan-2-carboxamide
CID 91676109
N-[[2-(dimethylamino)-5-(propylsulfonylamino)phenyl]methyl]-N-[(3-fluorophenyl)methyl]-2,2-dimethylpropanamide
CID 42817578
N-[3-[[acetyl(oxolan-2-ylmethyl)amino]methyl]-4-(dimethylamino)phenyl]furan-2-carboxamide
CID 46138386
N-[3-[[tert-butylcarbamoyl(1-phenylethyl)amino]methyl]-4-(dimethylamino)phenyl]furan-2-carboxamide
CID 42817506
N-[3-[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethoxy]phenyl]furan-2-carboxamide
CID 46474685
N-[4-(dimethylamino)-3-[[2,2-dimethylpropanoyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]phenyl]-3-fluorobenzamide
CID 93128767
N-[4-[(4-chlorophenyl)methyl-methylcarbamoyl]phenyl]furan-2-carboxamide
CID 17403165
N-[4-[ethyl-[(3-fluorophenyl)methyl]carbamoyl]phenyl]furan-2-carboxamide
CID 17403869

Frequently Asked Questions

What is the IUPAC name of N-[4-(dimethylamino)-3-[[2,2-dimethylpropanoyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl]furan-2-carboxamide?
The IUPAC name of N-[4-(dimethylamino)-3-[[2,2-dimethylpropanoyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl]furan-2-carboxamide (CID 42816360) is N-[4-(dimethylamino)-3-[[2,2-dimethylpropanoyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl]furan-2-carboxamide.
What is the SMILES notation for N-[4-(dimethylamino)-3-[[2,2-dimethylpropanoyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl]furan-2-carboxamide?
The canonical SMILES for N-[4-(dimethylamino)-3-[[2,2-dimethylpropanoyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl]furan-2-carboxamide is CN(C)c1ccc(NC(=O)c2ccco2)cc1CN(Cc1ccc(F)cc1)C(=O)C(C)(C)C.
What is the InChIKey of N-[4-(dimethylamino)-3-[[2,2-dimethylpropanoyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl]furan-2-carboxamide?
The InChIKey is FMCXTIQUAZKWBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN3O3/c1-26(2,3)25(32)30(16-18-8-10-20(27)11-9-18)17-19-15-21(12-13-22(19)29(4)5)28-24(31)23-7-6-14-33-23/h6-15H,16-17H2,1-5H3,(H,28,31).
What are the key properties of N-[4-(dimethylamino)-3-[[2,2-dimethylpropanoyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl]furan-2-carboxamide?
N-[4-(dimethylamino)-3-[[2,2-dimethylpropanoyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl]furan-2-carboxamide has a molecular weight of 451.54 g/mol, XLogP of 5.31, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(dimethylamino)-3-[[2,2-dimethylpropanoyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl]furan-2-carboxamide is sourced from PubChem (CID 42816360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).