N-[3-[[[N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]butanamide

C21H24F4N4O — CID 111889421

IUPACN-[3-[[[N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]butanamide
SMILESCCCC(=O)Nc1cccc(CN/C(=N\C)NCc2ccc(F)cc2C(F)(F)F)c1
InChIInChI=1S/C21H24F4N4O/c1-3-5-19(30)29-17-7-4-6-14(10-17)12-27-20(26-2)28-13-15-8-9-16(22)11-18(15)21(23,24)25/h4,6-11H,3,5,12-13H2,1-2H3,(H,29,30)(H2,26,27,28)
InChIKeyAUVJNIXDYBQYCN-UHFFFAOYSA-N
MW424.44 g/mol
LogP4.45
Rot. Bonds7

About N-[3-[[[N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]butanamide

N-[3-[[[N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]butanamide (PubChem CID 111889421) has the molecular formula C21H24F4N4O and a molecular weight of 424.44 g/mol. Its IUPAC name is N-[3-[[[N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]butanamide.

Molecular Properties

Compound NameN-[3-[[[N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]butanamide
PubChem CID111889421
Molecular FormulaC21H24F4N4O
Molecular Weight424.44 g/mol
Exact Mass424.19
IUPAC NameN-[3-[[[N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]butanamide
SMILESCCCC(=O)Nc1cccc(CN/C(=N\C)NCc2ccc(F)cc2C(F)(F)F)c1
InChIInChI=1S/C21H24F4N4O/c1-3-5-19(30)29-17-7-4-6-14(10-17)12-27-20(26-2)28-13-15-8-9-16(22)11-18(15)21(23,24)25/h4,6-11H,3,5,12-13H2,1-2H3,(H,29,30)(H2,26,27,28)
InChIKeyAUVJNIXDYBQYCN-UHFFFAOYSA-N
XLogP4.45
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.44
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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

N-[3-[[[N-[(3-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide
CID 111876256
N-[3-[[[N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide
CID 111889513
N-[3-[[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide
CID 109472354
N-[3-[[[N'-methyl-N-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]carbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide
CID 111690367
N-[3-[[[N-[(2-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide
CID 111174988
N-[3-[[(N,N'-dimethylcarbamimidoyl)amino]methyl]phenyl]butanamide;hydroiodide
CID 110915904
N-[3-[[[N'-methyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide
CID 111243808
N-[4-[[[N'-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]methyl]phenyl]butanamide
CID 111268119
N-[3-[[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide
CID 111249506
N-[3-[[[N'-methyl-N-(3-methylbutan-2-yl)carbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide
CID 111001248
N-[3-[[[N-[(5-ethylthiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide
CID 111956590
N-[3-[[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]butanamide
CID 110974489

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]butanamide?
The IUPAC name of N-[3-[[[N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]butanamide (CID 111889421) is N-[3-[[[N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]butanamide.
What is the SMILES notation for N-[3-[[[N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]butanamide?
The canonical SMILES for N-[3-[[[N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]butanamide is CCCC(=O)Nc1cccc(CN/C(=N\C)NCc2ccc(F)cc2C(F)(F)F)c1.
What is the InChIKey of N-[3-[[[N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]butanamide?
The InChIKey is AUVJNIXDYBQYCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F4N4O/c1-3-5-19(30)29-17-7-4-6-14(10-17)12-27-20(26-2)28-13-15-8-9-16(22)11-18(15)21(23,24)25/h4,6-11H,3,5,12-13H2,1-2H3,(H,29,30)(H2,26,27,28).
What are the key properties of N-[3-[[[N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]butanamide?
N-[3-[[[N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]butanamide has a molecular weight of 424.44 g/mol, XLogP of 4.45, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]butanamide is sourced from PubChem (CID 111889421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).