2-cyclohexyl-3-[[3-(trifluoromethyl)phenyl]methylideneamino]quinazolin-4-one

C22H20F3N3O — CID 126289240

IUPAC2-cyclohexyl-3-[[3-(trifluoromethyl)phenyl]methylideneamino]quinazolin-4-one
SMILESO=c1c2ccccc2nc(C2CCCCC2)n1N=Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H20F3N3O/c23-22(24,25)17-10-6-7-15(13-17)14-26-28-20(16-8-2-1-3-9-16)27-19-12-5-4-11-18(19)21(28)29/h4-7,10-14,16H,1-3,8-9H2
InChIKeyQJVBIKUUWAFYIM-UHFFFAOYSA-N
MW399.42 g/mol
LogP5.35
Rot. Bonds3

About 2-cyclohexyl-3-[[3-(trifluoromethyl)phenyl]methylideneamino]quinazolin-4-one

2-cyclohexyl-3-[[3-(trifluoromethyl)phenyl]methylideneamino]quinazolin-4-one (PubChem CID 126289240) has the molecular formula C22H20F3N3O and a molecular weight of 399.42 g/mol. Its IUPAC name is 2-cyclohexyl-3-[[3-(trifluoromethyl)phenyl]methylideneamino]quinazolin-4-one.

Molecular Properties

Compound Name2-cyclohexyl-3-[[3-(trifluoromethyl)phenyl]methylideneamino]quinazolin-4-one
PubChem CID126289240
Molecular FormulaC22H20F3N3O
Molecular Weight399.42 g/mol
Exact Mass399.16
IUPAC Name2-cyclohexyl-3-[[3-(trifluoromethyl)phenyl]methylideneamino]quinazolin-4-one
SMILESO=c1c2ccccc2nc(C2CCCCC2)n1N=Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H20F3N3O/c23-22(24,25)17-10-6-7-15(13-17)14-26-28-20(16-8-2-1-3-9-16)27-19-12-5-4-11-18(19)21(28)29/h4-7,10-14,16H,1-3,8-9H2
InChIKeyQJVBIKUUWAFYIM-UHFFFAOYSA-N
XLogP5.35
TPSA47.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.42
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-cyclohexyl-3-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methylideneamino]quinazolin-4-one
CID 126310744
3-[[3-[(2S)-butan-2-yl]oxyphenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126289077
2-cyclohexyl-3-[(4-piperidin-1-ylphenyl)methylideneamino]quinazolin-4-one
CID 126292118
2-cyclohexyl-3-[[4-(2,2-dimethylpropoxy)-3-iodophenyl]methylideneamino]quinazolin-4-one
CID 126293081
(E)-N-(3,5-dicyclopropyl-1,2,4-triazol-4-yl)-1-[3-(trifluoromethyl)phenyl]methanimine
CID 110192069
2-[2,6-dichloro-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetic acid
CID 126298167
3-[[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126306739
2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-diiodophenoxy]acetic acid
CID 126288723
2-cyclohexyl-3-[(3,5-dichloro-4-prop-2-ynoxyphenyl)methylideneamino]quinazolin-4-one
CID 126294015
3-[(3-hydroxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126288477
2-[2,6-dibromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetonitrile
CID 126302744
2-cyclohexyl-3-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]quinazolin-4-one
CID 126309535

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-3-[[3-(trifluoromethyl)phenyl]methylideneamino]quinazolin-4-one?
The IUPAC name of 2-cyclohexyl-3-[[3-(trifluoromethyl)phenyl]methylideneamino]quinazolin-4-one (CID 126289240) is 2-cyclohexyl-3-[[3-(trifluoromethyl)phenyl]methylideneamino]quinazolin-4-one.
What is the SMILES notation for 2-cyclohexyl-3-[[3-(trifluoromethyl)phenyl]methylideneamino]quinazolin-4-one?
The canonical SMILES for 2-cyclohexyl-3-[[3-(trifluoromethyl)phenyl]methylideneamino]quinazolin-4-one is O=c1c2ccccc2nc(C2CCCCC2)n1N=Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-cyclohexyl-3-[[3-(trifluoromethyl)phenyl]methylideneamino]quinazolin-4-one?
The InChIKey is QJVBIKUUWAFYIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N3O/c23-22(24,25)17-10-6-7-15(13-17)14-26-28-20(16-8-2-1-3-9-16)27-19-12-5-4-11-18(19)21(28)29/h4-7,10-14,16H,1-3,8-9H2.
What are the key properties of 2-cyclohexyl-3-[[3-(trifluoromethyl)phenyl]methylideneamino]quinazolin-4-one?
2-cyclohexyl-3-[[3-(trifluoromethyl)phenyl]methylideneamino]quinazolin-4-one has a molecular weight of 399.42 g/mol, XLogP of 5.35, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-3-[[3-(trifluoromethyl)phenyl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126289240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).