3-[6,7-difluoro-4-methylidene-1-[[4-(trifluoromethyl)phenyl]methyl]quinolin-3-yl]-5-[2-(4-fluorophenyl)propan-2-yl]-1,2,4-oxadiazole

C29H21F6N3O — CID 89320569

IUPAC3-[6,7-difluoro-4-methylidene-1-[[4-(trifluoromethyl)phenyl]methyl]quinolin-3-yl]-5-[2-(4-fluorophenyl)propan-2-yl]-1,2,4-oxadiazole
SMILESC=C1C(c2noc(C(C)(C)c3ccc(F)cc3)n2)=CN(Cc2ccc(C(F)(F)F)cc2)c2cc(F)c(F)cc21
InChIInChI=1S/C29H21F6N3O/c1-16-21-12-23(31)24(32)13-25(21)38(14-17-4-6-19(7-5-17)29(33,34)35)15-22(16)26-36-27(39-37-26)28(2,3)18-8-10-20(30)11-9-18/h4-13,15H,1,14H2,2-3H3
InChIKeyBKMGPMXCYIFKJB-UHFFFAOYSA-N
MW541.50 g/mol
LogP7.91
Rot. Bonds5

About 3-[6,7-difluoro-4-methylidene-1-[[4-(trifluoromethyl)phenyl]methyl]quinolin-3-yl]-5-[2-(4-fluorophenyl)propan-2-yl]-1,2,4-oxadiazole

3-[6,7-difluoro-4-methylidene-1-[[4-(trifluoromethyl)phenyl]methyl]quinolin-3-yl]-5-[2-(4-fluorophenyl)propan-2-yl]-1,2,4-oxadiazole (PubChem CID 89320569) has the molecular formula C29H21F6N3O and a molecular weight of 541.50 g/mol. Its IUPAC name is 3-[6,7-difluoro-4-methylidene-1-[[4-(trifluoromethyl)phenyl]methyl]quinolin-3-yl]-5-[2-(4-fluorophenyl)propan-2-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[6,7-difluoro-4-methylidene-1-[[4-(trifluoromethyl)phenyl]methyl]quinolin-3-yl]-5-[2-(4-fluorophenyl)propan-2-yl]-1,2,4-oxadiazole
PubChem CID89320569
Molecular FormulaC29H21F6N3O
Molecular Weight541.50 g/mol
Exact Mass541.16
IUPAC Name3-[6,7-difluoro-4-methylidene-1-[[4-(trifluoromethyl)phenyl]methyl]quinolin-3-yl]-5-[2-(4-fluorophenyl)propan-2-yl]-1,2,4-oxadiazole
SMILESC=C1C(c2noc(C(C)(C)c3ccc(F)cc3)n2)=CN(Cc2ccc(C(F)(F)F)cc2)c2cc(F)c(F)cc21
InChIInChI=1S/C29H21F6N3O/c1-16-21-12-23(31)24(32)13-25(21)38(14-17-4-6-19(7-5-17)29(33,34)35)15-22(16)26-36-27(39-37-26)28(2,3)18-8-10-20(30)11-9-18/h4-13,15H,1,14H2,2-3H3
InChIKeyBKMGPMXCYIFKJB-UHFFFAOYSA-N
XLogP7.91
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.50
LogP ≤ 57.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-[6,7-difluoro-4-methylidene-1-[[4-(trifluoromethyl)phenyl]methyl]quinolin-3-yl]-5-[2-(4-fluorophenyl)propan-2-yl]-1,2,4-oxadiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[6,7-difluoro-4-methylidene-1-[[4-(trifluoromethyl)phenyl]methyl]quinolin-3-yl]-5-[2-(4-fluorophenyl)propan-2-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-[6,7-difluoro-4-methylidene-1-[[4-(trifluoromethyl)phenyl]methyl]quinolin-3-yl]-5-[2-(4-fluorophenyl)propan-2-yl]-1,2,4-oxadiazole (CID 89320569) is 3-[6,7-difluoro-4-methylidene-1-[[4-(trifluoromethyl)phenyl]methyl]quinolin-3-yl]-5-[2-(4-fluorophenyl)propan-2-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-[6,7-difluoro-4-methylidene-1-[[4-(trifluoromethyl)phenyl]methyl]quinolin-3-yl]-5-[2-(4-fluorophenyl)propan-2-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-[6,7-difluoro-4-methylidene-1-[[4-(trifluoromethyl)phenyl]methyl]quinolin-3-yl]-5-[2-(4-fluorophenyl)propan-2-yl]-1,2,4-oxadiazole is C=C1C(c2noc(C(C)(C)c3ccc(F)cc3)n2)=CN(Cc2ccc(C(F)(F)F)cc2)c2cc(F)c(F)cc21.
What is the InChIKey of 3-[6,7-difluoro-4-methylidene-1-[[4-(trifluoromethyl)phenyl]methyl]quinolin-3-yl]-5-[2-(4-fluorophenyl)propan-2-yl]-1,2,4-oxadiazole?
The InChIKey is BKMGPMXCYIFKJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21F6N3O/c1-16-21-12-23(31)24(32)13-25(21)38(14-17-4-6-19(7-5-17)29(33,34)35)15-22(16)26-36-27(39-37-26)28(2,3)18-8-10-20(30)11-9-18/h4-13,15H,1,14H2,2-3H3.
What are the key properties of 3-[6,7-difluoro-4-methylidene-1-[[4-(trifluoromethyl)phenyl]methyl]quinolin-3-yl]-5-[2-(4-fluorophenyl)propan-2-yl]-1,2,4-oxadiazole?
3-[6,7-difluoro-4-methylidene-1-[[4-(trifluoromethyl)phenyl]methyl]quinolin-3-yl]-5-[2-(4-fluorophenyl)propan-2-yl]-1,2,4-oxadiazole has a molecular weight of 541.50 g/mol, XLogP of 7.91, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6,7-difluoro-4-methylidene-1-[[4-(trifluoromethyl)phenyl]methyl]quinolin-3-yl]-5-[2-(4-fluorophenyl)propan-2-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 89320569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).