3-(5-fluoro-2-methoxyphenyl)-1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-4H-cinnoline

C23H17F5N2O — CID 91084640

IUPAC3-(5-fluoro-2-methoxyphenyl)-1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-4H-cinnoline
SMILESCOc1ccc(F)cc1C1=NN(Cc2ccc(C(F)(F)F)cc2F)c2ccccc2C1
InChIInChI=1S/C23H17F5N2O/c1-31-22-9-8-17(24)12-18(22)20-10-14-4-2-3-5-21(14)30(29-20)13-15-6-7-16(11-19(15)25)23(26,27)28/h2-9,11-12H,10,13H2,1H3
InChIKeyBZLZVOACSYOLKS-UHFFFAOYSA-N
MW432.39 g/mol
LogP5.96
Rot. Bonds4

About 3-(5-fluoro-2-methoxyphenyl)-1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-4H-cinnoline

3-(5-fluoro-2-methoxyphenyl)-1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-4H-cinnoline (PubChem CID 91084640) has the molecular formula C23H17F5N2O and a molecular weight of 432.39 g/mol. Its IUPAC name is 3-(5-fluoro-2-methoxyphenyl)-1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-4H-cinnoline.

Molecular Properties

Compound Name3-(5-fluoro-2-methoxyphenyl)-1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-4H-cinnoline
PubChem CID91084640
Molecular FormulaC23H17F5N2O
Molecular Weight432.39 g/mol
Exact Mass432.13
IUPAC Name3-(5-fluoro-2-methoxyphenyl)-1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-4H-cinnoline
SMILESCOc1ccc(F)cc1C1=NN(Cc2ccc(C(F)(F)F)cc2F)c2ccccc2C1
InChIInChI=1S/C23H17F5N2O/c1-31-22-9-8-17(24)12-18(22)20-10-14-4-2-3-5-21(14)30(29-20)13-15-6-7-16(11-19(15)25)23(26,27)28/h2-9,11-12H,10,13H2,1H3
InChIKeyBZLZVOACSYOLKS-UHFFFAOYSA-N
XLogP5.96
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.39
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-methoxyphenyl)-1-phenyl-4,5-dihydro-1H-pyrazole
CID 619798
5-(4-Methoxyphenyl)-1,3-diphenyl-4,5-dihydro-1H-pyrazole
CID 349865
5-(4-Methoxyphenyl)-3-naphthalen-2-yl-2-phenyl-3,4-dihydropyrazole
CID 71525008
3-(4-methoxyphenyl)-1,5-diphenyl-4,5-dihydro-1H-pyrazole
CID 349866
4,5-Dihydro-(1H)-pyrazole derivative, 2i
CID 11701569
1-ethyl-N-[3-[2-[4-(trifluoromethoxy)phenyl]ethyl]phenyl]-7-(trifluoromethyl)quinolin-4-imine
CID 71682954
1H-Pyrazole, 4,5-dihydro-3,5-bis(4-methoxyphenyl)-1-phenyl-
CID 3112967
1-ethyl-N-[4-[3-(2,2,2-trifluoroethyl)phenoxy]phenyl]-7-(trifluoromethyl)quinolin-4-imine
CID 86573794
4-(4-Methoxyphenyl)-2,5-diphenyl-3,4-dihydropyrazole-3-carbonitrile
CID 145980815
5-(4-Cyanophenyl)-4-(4-methoxyphenyl)-2-phenyl-3,4-dihydropyrazole-3-carbonitrile
CID 145986488
5-(4-Fluorophenyl)-4-(4-methoxyphenyl)-2-phenyl-3,4-dihydropyrazole-3-carbonitrile
CID 145991853
5-(2-methoxyphenyl)-1,3-diphenyl-4,5-dihydro-1H-pyrazole
CID 2729172

Frequently Asked Questions

What is the IUPAC name of 3-(5-fluoro-2-methoxyphenyl)-1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-4H-cinnoline?
The IUPAC name of 3-(5-fluoro-2-methoxyphenyl)-1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-4H-cinnoline (CID 91084640) is 3-(5-fluoro-2-methoxyphenyl)-1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-4H-cinnoline.
What is the SMILES notation for 3-(5-fluoro-2-methoxyphenyl)-1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-4H-cinnoline?
The canonical SMILES for 3-(5-fluoro-2-methoxyphenyl)-1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-4H-cinnoline is COc1ccc(F)cc1C1=NN(Cc2ccc(C(F)(F)F)cc2F)c2ccccc2C1.
What is the InChIKey of 3-(5-fluoro-2-methoxyphenyl)-1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-4H-cinnoline?
The InChIKey is BZLZVOACSYOLKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F5N2O/c1-31-22-9-8-17(24)12-18(22)20-10-14-4-2-3-5-21(14)30(29-20)13-15-6-7-16(11-19(15)25)23(26,27)28/h2-9,11-12H,10,13H2,1H3.
What are the key properties of 3-(5-fluoro-2-methoxyphenyl)-1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-4H-cinnoline?
3-(5-fluoro-2-methoxyphenyl)-1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-4H-cinnoline has a molecular weight of 432.39 g/mol, XLogP of 5.96, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-fluoro-2-methoxyphenyl)-1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-4H-cinnoline is sourced from PubChem (CID 91084640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).