2-methyl-3-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-8-(trifluoromethyl)quinazolin-4-one

C23H24F3N3O2 — CID 24951350

IUPAC2-methyl-3-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-8-(trifluoromethyl)quinazolin-4-one
SMILESCc1nc2c(C(F)(F)F)cccc2c(=O)n1-c1ccc(OCCCN2CCCC2)cc1
InChIInChI=1S/C23H24F3N3O2/c1-16-27-21-19(6-4-7-20(21)23(24,25)26)22(30)29(16)17-8-10-18(11-9-17)31-15-5-14-28-12-2-3-13-28/h4,6-11H,2-3,5,12-15H2,1H3
InChIKeyOBUQQSWVYWHDKA-UHFFFAOYSA-N
MW431.46 g/mol
LogP4.58
Rot. Bonds6

About 2-methyl-3-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-8-(trifluoromethyl)quinazolin-4-one

2-methyl-3-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-8-(trifluoromethyl)quinazolin-4-one (PubChem CID 24951350) has the molecular formula C23H24F3N3O2 and a molecular weight of 431.46 g/mol. Its IUPAC name is 2-methyl-3-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-8-(trifluoromethyl)quinazolin-4-one.

Molecular Properties

Compound Name2-methyl-3-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-8-(trifluoromethyl)quinazolin-4-one
PubChem CID24951350
Molecular FormulaC23H24F3N3O2
Molecular Weight431.46 g/mol
Exact Mass431.18
IUPAC Name2-methyl-3-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-8-(trifluoromethyl)quinazolin-4-one
SMILESCc1nc2c(C(F)(F)F)cccc2c(=O)n1-c1ccc(OCCCN2CCCC2)cc1
InChIInChI=1S/C23H24F3N3O2/c1-16-27-21-19(6-4-7-20(21)23(24,25)26)22(30)29(16)17-8-10-18(11-9-17)31-15-5-14-28-12-2-3-13-28/h4,6-11H,2-3,5,12-15H2,1H3
InChIKeyOBUQQSWVYWHDKA-UHFFFAOYSA-N
XLogP4.58
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.46
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-methyl-3-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-8-(trifluoromethyl)quinazolin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[4-[3-(azepan-1-yl)propoxy]phenyl]-2-methylquinazolin-4-one
CID 11581919
2-methyl-3-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-5-(trifluoromethyl)quinazolin-4-one;2-methyl-5-(trifluoromethyl)-3,1-benzoxazin-4-one;4-(3-pyrrolidin-1-ylpropoxy)aniline
CID 159263126
3-[4-[3-(3-fluoropiperidin-1-yl)propoxy]phenyl]-2-methyl-5-(trifluoromethyl)quinazolin-4-one
CID 23151358
5-hydroxy-2-methyl-3-[4-(3-piperidin-1-ylpropoxy)phenyl]quinazolin-4-one
CID 23151336
2,5-dimethyl-3-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]quinazolin-4-one
CID 11667985
7-fluoro-2-methyl-3-[4-(3-piperidin-1-ylpropoxy)phenyl]quinazolin-4-one
CID 11596368
6-fluoro-2-methyl-3-[4-(3-piperidin-1-ylpropoxy)phenyl]-5-(trifluoromethyl)quinazolin-4-one
CID 150607946
2,6-dimethyl-3-[4-(3-piperidin-1-ylpropoxy)phenyl]quinazolin-4-one
CID 11509385
3-[4-[3-(3-fluoropiperidin-1-yl)propoxy]phenyl]-2-methyl-5-(trifluoromethyl)quinazolin-4-one;2,2,2-trifluoroacetic acid
CID 23151357
2-methyl-6-(3-methylphenyl)-3-[4-(3-piperidin-1-ylpropoxy)phenyl]quinazolin-4-one
CID 11583574
2-methyl-3-[4-(3-pyrrolidin-1-ylbutoxy)phenyl]-5-(trifluoromethyl)quinazolin-4-one
CID 23151141
2-methyl-3-[4-(3-piperidin-1-ylpropoxy)phenyl]-6-pyridin-4-ylquinazolin-4-one
CID 11669670

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-8-(trifluoromethyl)quinazolin-4-one?
The IUPAC name of 2-methyl-3-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-8-(trifluoromethyl)quinazolin-4-one (CID 24951350) is 2-methyl-3-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-8-(trifluoromethyl)quinazolin-4-one.
What is the SMILES notation for 2-methyl-3-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-8-(trifluoromethyl)quinazolin-4-one?
The canonical SMILES for 2-methyl-3-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-8-(trifluoromethyl)quinazolin-4-one is Cc1nc2c(C(F)(F)F)cccc2c(=O)n1-c1ccc(OCCCN2CCCC2)cc1.
What is the InChIKey of 2-methyl-3-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-8-(trifluoromethyl)quinazolin-4-one?
The InChIKey is OBUQQSWVYWHDKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N3O2/c1-16-27-21-19(6-4-7-20(21)23(24,25)26)22(30)29(16)17-8-10-18(11-9-17)31-15-5-14-28-12-2-3-13-28/h4,6-11H,2-3,5,12-15H2,1H3.
What are the key properties of 2-methyl-3-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-8-(trifluoromethyl)quinazolin-4-one?
2-methyl-3-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-8-(trifluoromethyl)quinazolin-4-one has a molecular weight of 431.46 g/mol, XLogP of 4.58, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-8-(trifluoromethyl)quinazolin-4-one is sourced from PubChem (CID 24951350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).