3-[(2,5-dimethyl-4-pyrrolidin-1-ylphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one

C28H25F3N4O — CID 126286127

IUPAC3-[(2,5-dimethyl-4-pyrrolidin-1-ylphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
SMILESCc1cc(N2CCCC2)c(C)cc1C=Nn1c(-c2cccc(C(F)(F)F)c2)nc2ccccc2c1=O
InChIInChI=1S/C28H25F3N4O/c1-18-15-25(34-12-5-6-13-34)19(2)14-21(18)17-32-35-26(20-8-7-9-22(16-20)28(29,30)31)33-24-11-4-3-10-23(24)27(35)36/h3-4,7-11,14-17H,5-6,12-13H2,1-2H3
InChIKeyJDOSUCYWMLDUJZ-UHFFFAOYSA-N
MW490.53 g/mol
LogP6.18
Rot. Bonds4

About 3-[(2,5-dimethyl-4-pyrrolidin-1-ylphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one

3-[(2,5-dimethyl-4-pyrrolidin-1-ylphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one (PubChem CID 126286127) has the molecular formula C28H25F3N4O and a molecular weight of 490.53 g/mol. Its IUPAC name is 3-[(2,5-dimethyl-4-pyrrolidin-1-ylphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one.

Molecular Properties

Compound Name3-[(2,5-dimethyl-4-pyrrolidin-1-ylphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
PubChem CID126286127
Molecular FormulaC28H25F3N4O
Molecular Weight490.53 g/mol
Exact Mass490.20
IUPAC Name3-[(2,5-dimethyl-4-pyrrolidin-1-ylphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
SMILESCc1cc(N2CCCC2)c(C)cc1C=Nn1c(-c2cccc(C(F)(F)F)c2)nc2ccccc2c1=O
InChIInChI=1S/C28H25F3N4O/c1-18-15-25(34-12-5-6-13-34)19(2)14-21(18)17-32-35-26(20-8-7-9-22(16-20)28(29,30)31)33-24-11-4-3-10-23(24)27(35)36/h3-4,7-11,14-17H,5-6,12-13H2,1-2H3
InChIKeyJDOSUCYWMLDUJZ-UHFFFAOYSA-N
XLogP6.18
TPSA50.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.53
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126302094
3-[(2,3-dimethoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126303154
3-[(3-methylfuran-2-yl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126288265
3-[(1-ethylindol-3-yl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126290786
3-[(2-methyl-4-piperidin-1-ylphenyl)methylideneamino]-2-phenylquinazolin-4-one
CID 4593857
3-[(4-chlorophenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126300832
3-[(3-hydroxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126288477
3-[[1-(2,2-dimethylpropyl)indol-3-yl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126301504
3-[(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126299231
3-[(5-hydroxy-2-nitrophenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126303816
3-[[1-[(2S)-butan-2-yl]indol-3-yl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126292444
3-[[2-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126308153

Frequently Asked Questions

What is the IUPAC name of 3-[(2,5-dimethyl-4-pyrrolidin-1-ylphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one?
The IUPAC name of 3-[(2,5-dimethyl-4-pyrrolidin-1-ylphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one (CID 126286127) is 3-[(2,5-dimethyl-4-pyrrolidin-1-ylphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one.
What is the SMILES notation for 3-[(2,5-dimethyl-4-pyrrolidin-1-ylphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one?
The canonical SMILES for 3-[(2,5-dimethyl-4-pyrrolidin-1-ylphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one is Cc1cc(N2CCCC2)c(C)cc1C=Nn1c(-c2cccc(C(F)(F)F)c2)nc2ccccc2c1=O.
What is the InChIKey of 3-[(2,5-dimethyl-4-pyrrolidin-1-ylphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one?
The InChIKey is JDOSUCYWMLDUJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F3N4O/c1-18-15-25(34-12-5-6-13-34)19(2)14-21(18)17-32-35-26(20-8-7-9-22(16-20)28(29,30)31)33-24-11-4-3-10-23(24)27(35)36/h3-4,7-11,14-17H,5-6,12-13H2,1-2H3.
What are the key properties of 3-[(2,5-dimethyl-4-pyrrolidin-1-ylphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one?
3-[(2,5-dimethyl-4-pyrrolidin-1-ylphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one has a molecular weight of 490.53 g/mol, XLogP of 6.18, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,5-dimethyl-4-pyrrolidin-1-ylphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one is sourced from PubChem (CID 126286127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).