3-[4-[3-(3-fluoropiperidin-1-yl)propoxy]phenyl]-2-methyl-5-(trifluoromethyl)quinazolin-4-one

C24H25F4N3O2 — CID 23151358

IUPAC3-[4-[3-(3-fluoropiperidin-1-yl)propoxy]phenyl]-2-methyl-5-(trifluoromethyl)quinazolin-4-one
SMILESCc1nc2cccc(C(F)(F)F)c2c(=O)n1-c1ccc(OCCCN2CCCC(F)C2)cc1
InChIInChI=1S/C24H25F4N3O2/c1-16-29-21-7-2-6-20(24(26,27)28)22(21)23(32)31(16)18-8-10-19(11-9-18)33-14-4-13-30-12-3-5-17(25)15-30/h2,6-11,17H,3-5,12-15H2,1H3
InChIKeyOCGMYNRUSDFNBP-UHFFFAOYSA-N
MW463.48 g/mol
LogP4.92
Rot. Bonds6

About 3-[4-[3-(3-fluoropiperidin-1-yl)propoxy]phenyl]-2-methyl-5-(trifluoromethyl)quinazolin-4-one

3-[4-[3-(3-fluoropiperidin-1-yl)propoxy]phenyl]-2-methyl-5-(trifluoromethyl)quinazolin-4-one (PubChem CID 23151358) has the molecular formula C24H25F4N3O2 and a molecular weight of 463.48 g/mol. Its IUPAC name is 3-[4-[3-(3-fluoropiperidin-1-yl)propoxy]phenyl]-2-methyl-5-(trifluoromethyl)quinazolin-4-one.

Molecular Properties

Compound Name3-[4-[3-(3-fluoropiperidin-1-yl)propoxy]phenyl]-2-methyl-5-(trifluoromethyl)quinazolin-4-one
PubChem CID23151358
Molecular FormulaC24H25F4N3O2
Molecular Weight463.48 g/mol
Exact Mass463.19
IUPAC Name3-[4-[3-(3-fluoropiperidin-1-yl)propoxy]phenyl]-2-methyl-5-(trifluoromethyl)quinazolin-4-one
SMILESCc1nc2cccc(C(F)(F)F)c2c(=O)n1-c1ccc(OCCCN2CCCC(F)C2)cc1
InChIInChI=1S/C24H25F4N3O2/c1-16-29-21-7-2-6-20(24(26,27)28)22(21)23(32)31(16)18-8-10-19(11-9-18)33-14-4-13-30-12-3-5-17(25)15-30/h2,6-11,17H,3-5,12-15H2,1H3
InChIKeyOCGMYNRUSDFNBP-UHFFFAOYSA-N
XLogP4.92
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.48
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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-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
2-methyl-3-[4-(3-pyrrolidin-1-ylbutoxy)phenyl]-5-(trifluoromethyl)quinazolin-4-one
CID 23151141
2-methyl-3-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-8-(trifluoromethyl)quinazolin-4-one
CID 24951350
2,5-dimethyl-3-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]quinazolin-4-one
CID 11667985
5-hydroxy-2-methyl-3-[4-(3-piperidin-1-ylpropoxy)phenyl]quinazolin-4-one
CID 23151336
6-fluoro-2-methyl-3-[4-(3-piperidin-1-ylpropoxy)phenyl]-5-(trifluoromethyl)quinazolin-4-one
CID 150607946
3-[4-[3-(azepan-1-yl)propoxy]phenyl]-2-methylquinazolin-4-one
CID 11581919
7-fluoro-2-methyl-3-[4-(3-piperidin-1-ylpropoxy)phenyl]quinazolin-4-one
CID 11596368
2,6-dimethyl-3-[4-(3-piperidin-1-ylpropoxy)phenyl]quinazolin-4-one
CID 11509385
5-methoxy-3-[4-(3-piperidin-1-ylpropoxy)phenyl]-2-propylquinazolin-4-one
CID 23151299
2-methyl-6-(3-methylphenyl)-3-[4-(3-piperidin-1-ylpropoxy)phenyl]quinazolin-4-one
CID 11583574

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(3-fluoropiperidin-1-yl)propoxy]phenyl]-2-methyl-5-(trifluoromethyl)quinazolin-4-one?
The IUPAC name of 3-[4-[3-(3-fluoropiperidin-1-yl)propoxy]phenyl]-2-methyl-5-(trifluoromethyl)quinazolin-4-one (CID 23151358) is 3-[4-[3-(3-fluoropiperidin-1-yl)propoxy]phenyl]-2-methyl-5-(trifluoromethyl)quinazolin-4-one.
What is the SMILES notation for 3-[4-[3-(3-fluoropiperidin-1-yl)propoxy]phenyl]-2-methyl-5-(trifluoromethyl)quinazolin-4-one?
The canonical SMILES for 3-[4-[3-(3-fluoropiperidin-1-yl)propoxy]phenyl]-2-methyl-5-(trifluoromethyl)quinazolin-4-one is Cc1nc2cccc(C(F)(F)F)c2c(=O)n1-c1ccc(OCCCN2CCCC(F)C2)cc1.
What is the InChIKey of 3-[4-[3-(3-fluoropiperidin-1-yl)propoxy]phenyl]-2-methyl-5-(trifluoromethyl)quinazolin-4-one?
The InChIKey is OCGMYNRUSDFNBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F4N3O2/c1-16-29-21-7-2-6-20(24(26,27)28)22(21)23(32)31(16)18-8-10-19(11-9-18)33-14-4-13-30-12-3-5-17(25)15-30/h2,6-11,17H,3-5,12-15H2,1H3.
What are the key properties of 3-[4-[3-(3-fluoropiperidin-1-yl)propoxy]phenyl]-2-methyl-5-(trifluoromethyl)quinazolin-4-one?
3-[4-[3-(3-fluoropiperidin-1-yl)propoxy]phenyl]-2-methyl-5-(trifluoromethyl)quinazolin-4-one has a molecular weight of 463.48 g/mol, XLogP of 4.92, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(3-fluoropiperidin-1-yl)propoxy]phenyl]-2-methyl-5-(trifluoromethyl)quinazolin-4-one is sourced from PubChem (CID 23151358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).