7-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoline

C24H21F4N3O3 — CID 52935975

IUPAC7-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoline
SMILESCOC1(c2cc(F)cc(OCc3ccc4c(ccc5nnc(C(F)(F)F)n54)c3)c2)CCOCC1
InChIInChI=1S/C24H21F4N3O3/c1-32-23(6-8-33-9-7-23)17-11-18(25)13-19(12-17)34-14-15-2-4-20-16(10-15)3-5-21-29-30-22(31(20)21)24(26,27)28/h2-5,10-13H,6-9,14H2,1H3
InChIKeyGYNHNPFYMJEVNW-UHFFFAOYSA-N
MW475.44 g/mol
LogP5.27
Rot. Bonds5

About 7-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoline

7-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoline (PubChem CID 52935975) has the molecular formula C24H21F4N3O3 and a molecular weight of 475.44 g/mol. Its IUPAC name is 7-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoline.

Molecular Properties

Compound Name7-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoline
PubChem CID52935975
Molecular FormulaC24H21F4N3O3
Molecular Weight475.44 g/mol
Exact Mass475.15
IUPAC Name7-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoline
SMILESCOC1(c2cc(F)cc(OCc3ccc4c(ccc5nnc(C(F)(F)F)n54)c3)c2)CCOCC1
InChIInChI=1S/C24H21F4N3O3/c1-32-23(6-8-33-9-7-23)17-11-18(25)13-19(12-17)34-14-15-2-4-20-16(10-15)3-5-21-29-30-22(31(20)21)24(26,27)28/h2-5,10-13H,6-9,14H2,1H3
InChIKeyGYNHNPFYMJEVNW-UHFFFAOYSA-N
XLogP5.27
TPSA57.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.44
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 7-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoline with MolForge

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Related Compounds

6-[[3-(4-ethoxyoxan-4-yl)-5-fluorophenoxy]methyl]-1-methylquinoline-2-thione
CID 87336405
[6-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]quinolin-2-yl]hydrazine
CID 67091055
6-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-3-methyl-1,3-benzothiazol-2-one
CID 14985922
6-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-1-methylquinoxalin-2-one
CID 14985923
1-[3-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]phenyl]-2-methylimidazole
CID 18920194
2-ethyl-1-[4-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]phenyl]imidazole
CID 18920205
N-[4-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]phenyl]-N,2,2-trimethylpropanamide
CID 70104515
1-ethyl-7-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-1-(trifluoromethyl)-3,3a-dihydro-2H-[1,2,4]triazolo[4,3-a]quinoline
CID 67091024
6-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-1-methylquinolin-1-ium;methyl sulfate
CID 11005515
N-[4-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]phenyl]-N-methylazocane-1-carboxamide
CID 10227917
4-methoxy-4-[4-(naphthalen-2-ylmethoxy)phenyl]oxane
CID 14985899
1-[4-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]phenyl]-3-[1-(hydroxymethyl)cyclopentyl]-1-methylurea
CID 10163215

Frequently Asked Questions

What is the IUPAC name of 7-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoline?
The IUPAC name of 7-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoline (CID 52935975) is 7-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoline.
What is the SMILES notation for 7-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoline?
The canonical SMILES for 7-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoline is COC1(c2cc(F)cc(OCc3ccc4c(ccc5nnc(C(F)(F)F)n54)c3)c2)CCOCC1.
What is the InChIKey of 7-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoline?
The InChIKey is GYNHNPFYMJEVNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F4N3O3/c1-32-23(6-8-33-9-7-23)17-11-18(25)13-19(12-17)34-14-15-2-4-20-16(10-15)3-5-21-29-30-22(31(20)21)24(26,27)28/h2-5,10-13H,6-9,14H2,1H3.
What are the key properties of 7-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoline?
7-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoline has a molecular weight of 475.44 g/mol, XLogP of 5.27, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoline is sourced from PubChem (CID 52935975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).