4-[amino-[2-[3-(fluoromethyl)anilino]-5-oxocyclopenten-1-yl]methyl]-3-methylbenzonitrile

C21H20FN3O — CID 118963682

IUPAC4-[amino-[2-[3-(fluoromethyl)anilino]-5-oxocyclopenten-1-yl]methyl]-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1C(N)C1=C(Nc2cccc(CF)c2)CCC1=O
InChIInChI=1S/C21H20FN3O/c1-13-9-15(12-23)5-6-17(13)21(24)20-18(7-8-19(20)26)25-16-4-2-3-14(10-16)11-22/h2-6,9-10,21,25H,7-8,11,24H2,1H3
InChIKeyVMEWTDYHOMYCDK-UHFFFAOYSA-N
MW349.41 g/mol
LogP4.07
Rot. Bonds5

About 4-[amino-[2-[3-(fluoromethyl)anilino]-5-oxocyclopenten-1-yl]methyl]-3-methylbenzonitrile

4-[amino-[2-[3-(fluoromethyl)anilino]-5-oxocyclopenten-1-yl]methyl]-3-methylbenzonitrile (PubChem CID 118963682) has the molecular formula C21H20FN3O and a molecular weight of 349.41 g/mol. Its IUPAC name is 4-[amino-[2-[3-(fluoromethyl)anilino]-5-oxocyclopenten-1-yl]methyl]-3-methylbenzonitrile.

Molecular Properties

Compound Name4-[amino-[2-[3-(fluoromethyl)anilino]-5-oxocyclopenten-1-yl]methyl]-3-methylbenzonitrile
PubChem CID118963682
Molecular FormulaC21H20FN3O
Molecular Weight349.41 g/mol
Exact Mass349.16
IUPAC Name4-[amino-[2-[3-(fluoromethyl)anilino]-5-oxocyclopenten-1-yl]methyl]-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1C(N)C1=C(Nc2cccc(CF)c2)CCC1=O
InChIInChI=1S/C21H20FN3O/c1-13-9-15(12-23)5-6-17(13)21(24)20-18(7-8-19(20)26)25-16-4-2-3-14(10-16)11-22/h2-6,9-10,21,25H,7-8,11,24H2,1H3
InChIKeyVMEWTDYHOMYCDK-UHFFFAOYSA-N
XLogP4.07
TPSA78.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[amino-[6-methylidene-2-[3-(trifluoromethyl)anilino]cyclohexen-1-yl]methyl]-3-methylbenzonitrile
CID 129017067
4-[amino-[6-oxo-2-[3-(trifluoromethyl)anilino]cyclohexen-1-yl]methyl]-3-chlorobenzonitrile;dihydrochloride
CID 160500208
4-[amino-[2-[[2-(fluoromethyl)-4-pyridinyl]amino]-6-oxocyclohexen-1-yl]methyl]-3-methylsulfonylbenzonitrile
CID 90381291
6-[amino-[5-oxo-2-[3-(trifluoromethyl)anilino]cyclopenten-1-yl]methyl]pyridine-3-carbonitrile
CID 90327823
3-methoxy-4-[methylamino-[5-oxo-2-[3-(trifluoromethyl)anilino]cyclopenten-1-yl]methyl]benzonitrile
CID 129191660
4-[1-[5-oxo-2-[3-(trifluoromethyl)anilino]cyclopenten-1-yl]ethyl]benzonitrile
CID 90326462
3-[(tert-butylamino)methyl]-4-[[hydroxy(methyl)amino]-[5-oxo-2-[3-(trifluoromethyl)anilino]cyclopenten-1-yl]methyl]benzonitrile
CID 145008060
3-[3-(aminomethyl)anilino]benzonitrile
CID 117027344
tert-butyl N-[(S)-(2-bromo-4-cyanophenyl)-[6-oxo-2-[3-(trifluoromethyl)anilino]cyclohexen-1-yl]methyl]carbamate
CID 126718510
tert-butyl N-[(4-cyano-2-ethylsulfinylphenyl)-[5-oxo-2-[[2-(trifluoromethyl)-4-pyridinyl]amino]cyclopenten-1-yl]methyl]carbamate
CID 139501328
3-methyl-4-(3-methylanilino)benzonitrile
CID 54934182
4-[(R)-[hydroxy(methyl)amino]-[6-oxo-2-[3-(trifluoromethyl)anilino]cyclohexen-1-yl]methyl]-3-(1-methyl-2-oxo-4-pyridinyl)benzonitrile
CID 145008038

Frequently Asked Questions

What is the IUPAC name of 4-[amino-[2-[3-(fluoromethyl)anilino]-5-oxocyclopenten-1-yl]methyl]-3-methylbenzonitrile?
The IUPAC name of 4-[amino-[2-[3-(fluoromethyl)anilino]-5-oxocyclopenten-1-yl]methyl]-3-methylbenzonitrile (CID 118963682) is 4-[amino-[2-[3-(fluoromethyl)anilino]-5-oxocyclopenten-1-yl]methyl]-3-methylbenzonitrile.
What is the SMILES notation for 4-[amino-[2-[3-(fluoromethyl)anilino]-5-oxocyclopenten-1-yl]methyl]-3-methylbenzonitrile?
The canonical SMILES for 4-[amino-[2-[3-(fluoromethyl)anilino]-5-oxocyclopenten-1-yl]methyl]-3-methylbenzonitrile is Cc1cc(C#N)ccc1C(N)C1=C(Nc2cccc(CF)c2)CCC1=O.
What is the InChIKey of 4-[amino-[2-[3-(fluoromethyl)anilino]-5-oxocyclopenten-1-yl]methyl]-3-methylbenzonitrile?
The InChIKey is VMEWTDYHOMYCDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O/c1-13-9-15(12-23)5-6-17(13)21(24)20-18(7-8-19(20)26)25-16-4-2-3-14(10-16)11-22/h2-6,9-10,21,25H,7-8,11,24H2,1H3.
What are the key properties of 4-[amino-[2-[3-(fluoromethyl)anilino]-5-oxocyclopenten-1-yl]methyl]-3-methylbenzonitrile?
4-[amino-[2-[3-(fluoromethyl)anilino]-5-oxocyclopenten-1-yl]methyl]-3-methylbenzonitrile has a molecular weight of 349.41 g/mol, XLogP of 4.07, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[amino-[2-[3-(fluoromethyl)anilino]-5-oxocyclopenten-1-yl]methyl]-3-methylbenzonitrile is sourced from PubChem (CID 118963682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).