3-[5-[(3-fluoro-2-pyridinyl)methoxy]-2-methylphenyl]-7-(trifluoromethyl)-4H-quinazoline

C22H17F4N3O — CID 141400283

IUPAC3-[5-[(3-fluoro-2-pyridinyl)methoxy]-2-methylphenyl]-7-(trifluoromethyl)-4H-quinazoline
SMILESCc1ccc(OCc2ncccc2F)cc1N1C=Nc2cc(C(F)(F)F)ccc2C1
InChIInChI=1S/C22H17F4N3O/c1-14-4-7-17(30-12-20-18(23)3-2-8-27-20)10-21(14)29-11-15-5-6-16(22(24,25)26)9-19(15)28-13-29/h2-10,13H,11-12H2,1H3
InChIKeyWASLIGIQGIRJMH-UHFFFAOYSA-N
MW415.39 g/mol
LogP5.81
Rot. Bonds4

About 3-[5-[(3-fluoro-2-pyridinyl)methoxy]-2-methylphenyl]-7-(trifluoromethyl)-4H-quinazoline

3-[5-[(3-fluoro-2-pyridinyl)methoxy]-2-methylphenyl]-7-(trifluoromethyl)-4H-quinazoline (PubChem CID 141400283) has the molecular formula C22H17F4N3O and a molecular weight of 415.39 g/mol. Its IUPAC name is 3-[5-[(3-fluoro-2-pyridinyl)methoxy]-2-methylphenyl]-7-(trifluoromethyl)-4H-quinazoline.

Molecular Properties

Compound Name3-[5-[(3-fluoro-2-pyridinyl)methoxy]-2-methylphenyl]-7-(trifluoromethyl)-4H-quinazoline
PubChem CID141400283
Molecular FormulaC22H17F4N3O
Molecular Weight415.39 g/mol
Exact Mass415.13
IUPAC Name3-[5-[(3-fluoro-2-pyridinyl)methoxy]-2-methylphenyl]-7-(trifluoromethyl)-4H-quinazoline
SMILESCc1ccc(OCc2ncccc2F)cc1N1C=Nc2cc(C(F)(F)F)ccc2C1
InChIInChI=1S/C22H17F4N3O/c1-14-4-7-17(30-12-20-18(23)3-2-8-27-20)10-21(14)29-11-15-5-6-16(22(24,25)26)9-19(15)28-13-29/h2-10,13H,11-12H2,1H3
InChIKeyWASLIGIQGIRJMH-UHFFFAOYSA-N
XLogP5.81
TPSA37.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.39
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-[5-[(3-fluoro-2-pyridinyl)methoxy]-2-methylphenyl]-7-(trifluoromethyl)-4H-quinazoline with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(3-fluoro-2-pyridinyl)methoxy]-2-methylphenyl]-7-(trifluoromethyl)-4H-quinazoline?
The IUPAC name of 3-[5-[(3-fluoro-2-pyridinyl)methoxy]-2-methylphenyl]-7-(trifluoromethyl)-4H-quinazoline (CID 141400283) is 3-[5-[(3-fluoro-2-pyridinyl)methoxy]-2-methylphenyl]-7-(trifluoromethyl)-4H-quinazoline.
What is the SMILES notation for 3-[5-[(3-fluoro-2-pyridinyl)methoxy]-2-methylphenyl]-7-(trifluoromethyl)-4H-quinazoline?
The canonical SMILES for 3-[5-[(3-fluoro-2-pyridinyl)methoxy]-2-methylphenyl]-7-(trifluoromethyl)-4H-quinazoline is Cc1ccc(OCc2ncccc2F)cc1N1C=Nc2cc(C(F)(F)F)ccc2C1.
What is the InChIKey of 3-[5-[(3-fluoro-2-pyridinyl)methoxy]-2-methylphenyl]-7-(trifluoromethyl)-4H-quinazoline?
The InChIKey is WASLIGIQGIRJMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F4N3O/c1-14-4-7-17(30-12-20-18(23)3-2-8-27-20)10-21(14)29-11-15-5-6-16(22(24,25)26)9-19(15)28-13-29/h2-10,13H,11-12H2,1H3.
What are the key properties of 3-[5-[(3-fluoro-2-pyridinyl)methoxy]-2-methylphenyl]-7-(trifluoromethyl)-4H-quinazoline?
3-[5-[(3-fluoro-2-pyridinyl)methoxy]-2-methylphenyl]-7-(trifluoromethyl)-4H-quinazoline has a molecular weight of 415.39 g/mol, XLogP of 5.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(3-fluoro-2-pyridinyl)methoxy]-2-methylphenyl]-7-(trifluoromethyl)-4H-quinazoline is sourced from PubChem (CID 141400283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).