7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6-fluoro-4-methylidene-1-[[4-(trifluoromethyl)phenyl]methyl]quinoline-3-carbonitrile

C25H24F4N4 — CID 89320562

IUPAC7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6-fluoro-4-methylidene-1-[[4-(trifluoromethyl)phenyl]methyl]quinoline-3-carbonitrile
SMILESC=C1C(C#N)=CN(Cc2ccc(C(F)(F)F)cc2)c2cc(N3C[C@@H](C)N[C@@H](C)C3)c(F)cc21
InChIInChI=1S/C25H24F4N4/c1-15-11-32(12-16(2)31-15)24-9-23-21(8-22(24)26)17(3)19(10-30)14-33(23)13-18-4-6-20(7-5-18)25(27,28)29/h4-9,14-16,31H,3,11-13H2,1-2H3/t15-,16+
InChIKeyAZSFKHBPUAUPKA-IYBDPMFKSA-N
MW456.49 g/mol
LogP5.47
Rot. Bonds3

About 7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6-fluoro-4-methylidene-1-[[4-(trifluoromethyl)phenyl]methyl]quinoline-3-carbonitrile

7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6-fluoro-4-methylidene-1-[[4-(trifluoromethyl)phenyl]methyl]quinoline-3-carbonitrile (PubChem CID 89320562) has the molecular formula C25H24F4N4 and a molecular weight of 456.49 g/mol. Its IUPAC name is 7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6-fluoro-4-methylidene-1-[[4-(trifluoromethyl)phenyl]methyl]quinoline-3-carbonitrile.

Molecular Properties

Compound Name7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6-fluoro-4-methylidene-1-[[4-(trifluoromethyl)phenyl]methyl]quinoline-3-carbonitrile
PubChem CID89320562
Molecular FormulaC25H24F4N4
Molecular Weight456.49 g/mol
Exact Mass456.19
IUPAC Name7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6-fluoro-4-methylidene-1-[[4-(trifluoromethyl)phenyl]methyl]quinoline-3-carbonitrile
SMILESC=C1C(C#N)=CN(Cc2ccc(C(F)(F)F)cc2)c2cc(N3C[C@@H](C)N[C@@H](C)C3)c(F)cc21
InChIInChI=1S/C25H24F4N4/c1-15-11-32(12-16(2)31-15)24-9-23-21(8-22(24)26)17(3)19(10-30)14-33(23)13-18-4-6-20(7-5-18)25(27,28)29/h4-9,14-16,31H,3,11-13H2,1-2H3/t15-,16+
InChIKeyAZSFKHBPUAUPKA-IYBDPMFKSA-N
XLogP5.47
TPSA42.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.49
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

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Related Compounds

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
ethane;3-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperazine
CID 177060331
1-[7-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-6-fluoro-4-methylidene-1-[(4-phenylphenyl)methyl]quinolin-3-yl]ethenol
CID 134603899
3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 63872528
(3R,5R)-3,5-dimethyl-1-[2-(trifluoromethyl)phenyl]piperazine
CID 94502238
bis(carbon dioxide);4-[6,9-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-5,8-diazaspiro[3.5]nonan-8-yl]-3-fluorobenzonitrile;3-fluoro-4-[2-methyl-6,9-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-5,8-diazaspiro[3.5]nonan-8-yl]benzonitrile
CID 161411918
4-[[4-(trifluoromethyl)phenyl]methyl]morpholine-2-carbonitrile
CID 78946009
(3S,5R)-3,5-dimethyl-1-[5-(trifluoromethyl)-2-pyridinyl]piperazine
CID 67046038
(1R,4S)-2-[[4-(trifluoromethyl)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane
CID 98080628
1-(4-chloro-2-fluorophenyl)-3-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione
CID 146465270
2-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-5-(trifluoromethyl)benzonitrile
CID 80524023
4-[[8-[4-(trifluoromethyl)phenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]benzonitrile
CID 134791610

Frequently Asked Questions

What is the IUPAC name of 7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6-fluoro-4-methylidene-1-[[4-(trifluoromethyl)phenyl]methyl]quinoline-3-carbonitrile?
The IUPAC name of 7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6-fluoro-4-methylidene-1-[[4-(trifluoromethyl)phenyl]methyl]quinoline-3-carbonitrile (CID 89320562) is 7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6-fluoro-4-methylidene-1-[[4-(trifluoromethyl)phenyl]methyl]quinoline-3-carbonitrile.
What is the SMILES notation for 7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6-fluoro-4-methylidene-1-[[4-(trifluoromethyl)phenyl]methyl]quinoline-3-carbonitrile?
The canonical SMILES for 7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6-fluoro-4-methylidene-1-[[4-(trifluoromethyl)phenyl]methyl]quinoline-3-carbonitrile is C=C1C(C#N)=CN(Cc2ccc(C(F)(F)F)cc2)c2cc(N3C[C@@H](C)N[C@@H](C)C3)c(F)cc21.
What is the InChIKey of 7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6-fluoro-4-methylidene-1-[[4-(trifluoromethyl)phenyl]methyl]quinoline-3-carbonitrile?
The InChIKey is AZSFKHBPUAUPKA-IYBDPMFKSA-N. The full InChI is InChI=1S/C25H24F4N4/c1-15-11-32(12-16(2)31-15)24-9-23-21(8-22(24)26)17(3)19(10-30)14-33(23)13-18-4-6-20(7-5-18)25(27,28)29/h4-9,14-16,31H,3,11-13H2,1-2H3/t15-,16+.
What are the key properties of 7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6-fluoro-4-methylidene-1-[[4-(trifluoromethyl)phenyl]methyl]quinoline-3-carbonitrile?
7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6-fluoro-4-methylidene-1-[[4-(trifluoromethyl)phenyl]methyl]quinoline-3-carbonitrile has a molecular weight of 456.49 g/mol, XLogP of 5.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6-fluoro-4-methylidene-1-[[4-(trifluoromethyl)phenyl]methyl]quinoline-3-carbonitrile is sourced from PubChem (CID 89320562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).