1-N,1-N'-bis[(3-cyano-2-fluorophenyl)methyl]cyclobutane-1,1-dicarboxamide

C22H18F2N4O2 — CID 166220284

IUPAC1-N,1-N'-bis[(3-cyano-2-fluorophenyl)methyl]cyclobutane-1,1-dicarboxamide
SMILESN#Cc1cccc(CNC(=O)C2(C(=O)NCc3cccc(C#N)c3F)CCC2)c1F
InChIInChI=1S/C22H18F2N4O2/c23-18-14(10-25)4-1-6-16(18)12-27-20(29)22(8-3-9-22)21(30)28-13-17-7-2-5-15(11-26)19(17)24/h1-2,4-7H,3,8-9,12-13H2,(H,27,29)(H,28,30)
InChIKeyICOSIIDTZWXIQS-UHFFFAOYSA-N
MW408.41 g/mol
LogP2.81
Rot. Bonds6

About 1-N,1-N'-bis[(3-cyano-2-fluorophenyl)methyl]cyclobutane-1,1-dicarboxamide

1-N,1-N'-bis[(3-cyano-2-fluorophenyl)methyl]cyclobutane-1,1-dicarboxamide (PubChem CID 166220284) has the molecular formula C22H18F2N4O2 and a molecular weight of 408.41 g/mol. Its IUPAC name is 1-N,1-N'-bis[(3-cyano-2-fluorophenyl)methyl]cyclobutane-1,1-dicarboxamide.

Molecular Properties

Compound Name1-N,1-N'-bis[(3-cyano-2-fluorophenyl)methyl]cyclobutane-1,1-dicarboxamide
PubChem CID166220284
Molecular FormulaC22H18F2N4O2
Molecular Weight408.41 g/mol
Exact Mass408.14
IUPAC Name1-N,1-N'-bis[(3-cyano-2-fluorophenyl)methyl]cyclobutane-1,1-dicarboxamide
SMILESN#Cc1cccc(CNC(=O)C2(C(=O)NCc3cccc(C#N)c3F)CCC2)c1F
InChIInChI=1S/C22H18F2N4O2/c23-18-14(10-25)4-1-6-16(18)12-27-20(29)22(8-3-9-22)21(30)28-13-17-7-2-5-15(11-26)19(17)24/h1-2,4-7H,3,8-9,12-13H2,(H,27,29)(H,28,30)
InChIKeyICOSIIDTZWXIQS-UHFFFAOYSA-N
XLogP2.81
TPSA105.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-3-[[[1-(hydroxymethyl)cyclopentyl]amino]methyl]benzonitrile
CID 113350351
2-[[(3-cyano-2-fluorophenyl)methylamino]methyl]cyclopentane-1-carboxylic acid
CID 107118828
3-[(cyclopropylmethylamino)methyl]-2-fluorobenzonitrile
CID 107114329
2-fluoro-3-[[(1-methylsulfanylcyclobutyl)methylamino]methyl]benzonitrile
CID 114116356
3-[(2,6-diethylanilino)methyl]-2-fluorobenzonitrile
CID 107114552
2-fluoro-3-[[(2,2,3,3-tetramethylcyclopropyl)amino]methyl]benzonitrile
CID 107114671
2-fluoro-3-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]benzonitrile
CID 106212220
3-[(1-adamantylamino)methyl]-2-fluorobenzonitrile
CID 107114332
2-fluoro-3-[[(3-hydroxycyclobutyl)methylamino]methyl]benzonitrile
CID 107114660
1-[(2-fluoro-3-methoxyphenyl)methylcarbamoyl]cycloheptane-1-carboxylic acid
CID 146138199
1-N'-(4-cyanophenyl)-1-N-[(2-fluorophenyl)methyl]cyclopropane-1,1-dicarboxamide
CID 108975769
3-[(2-cyclopentylethylamino)methyl]-2-fluorobenzonitrile
CID 107114440

Frequently Asked Questions

What is the IUPAC name of 1-N,1-N'-bis[(3-cyano-2-fluorophenyl)methyl]cyclobutane-1,1-dicarboxamide?
The IUPAC name of 1-N,1-N'-bis[(3-cyano-2-fluorophenyl)methyl]cyclobutane-1,1-dicarboxamide (CID 166220284) is 1-N,1-N'-bis[(3-cyano-2-fluorophenyl)methyl]cyclobutane-1,1-dicarboxamide.
What is the SMILES notation for 1-N,1-N'-bis[(3-cyano-2-fluorophenyl)methyl]cyclobutane-1,1-dicarboxamide?
The canonical SMILES for 1-N,1-N'-bis[(3-cyano-2-fluorophenyl)methyl]cyclobutane-1,1-dicarboxamide is N#Cc1cccc(CNC(=O)C2(C(=O)NCc3cccc(C#N)c3F)CCC2)c1F.
What is the InChIKey of 1-N,1-N'-bis[(3-cyano-2-fluorophenyl)methyl]cyclobutane-1,1-dicarboxamide?
The InChIKey is ICOSIIDTZWXIQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F2N4O2/c23-18-14(10-25)4-1-6-16(18)12-27-20(29)22(8-3-9-22)21(30)28-13-17-7-2-5-15(11-26)19(17)24/h1-2,4-7H,3,8-9,12-13H2,(H,27,29)(H,28,30).
What are the key properties of 1-N,1-N'-bis[(3-cyano-2-fluorophenyl)methyl]cyclobutane-1,1-dicarboxamide?
1-N,1-N'-bis[(3-cyano-2-fluorophenyl)methyl]cyclobutane-1,1-dicarboxamide has a molecular weight of 408.41 g/mol, XLogP of 2.81, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,1-N'-bis[(3-cyano-2-fluorophenyl)methyl]cyclobutane-1,1-dicarboxamide is sourced from PubChem (CID 166220284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).