1-[7-[[4-ethyl-3-(trifluoromethyl)piperazin-1-yl]methyl]-4-(4-fluorophenyl)quinolin-2-yl]ethanone

C25H25F4N3O — CID 129166345

IUPAC1-[7-[[4-ethyl-3-(trifluoromethyl)piperazin-1-yl]methyl]-4-(4-fluorophenyl)quinolin-2-yl]ethanone
SMILESCCN1CCN(Cc2ccc3c(-c4ccc(F)cc4)cc(C(C)=O)nc3c2)CC1C(F)(F)F
InChIInChI=1S/C25H25F4N3O/c1-3-32-11-10-31(15-24(32)25(27,28)29)14-17-4-9-20-21(18-5-7-19(26)8-6-18)13-22(16(2)33)30-23(20)12-17/h4-9,12-13,24H,3,10-11,14-15H2,1-2H3
InChIKeyZEEHFNXSEOVHSC-UHFFFAOYSA-N
MW459.49 g/mol
LogP5.31
Rot. Bonds5

About 1-[7-[[4-ethyl-3-(trifluoromethyl)piperazin-1-yl]methyl]-4-(4-fluorophenyl)quinolin-2-yl]ethanone

1-[7-[[4-ethyl-3-(trifluoromethyl)piperazin-1-yl]methyl]-4-(4-fluorophenyl)quinolin-2-yl]ethanone (PubChem CID 129166345) has the molecular formula C25H25F4N3O and a molecular weight of 459.49 g/mol. Its IUPAC name is 1-[7-[[4-ethyl-3-(trifluoromethyl)piperazin-1-yl]methyl]-4-(4-fluorophenyl)quinolin-2-yl]ethanone.

Molecular Properties

Compound Name1-[7-[[4-ethyl-3-(trifluoromethyl)piperazin-1-yl]methyl]-4-(4-fluorophenyl)quinolin-2-yl]ethanone
PubChem CID129166345
Molecular FormulaC25H25F4N3O
Molecular Weight459.49 g/mol
Exact Mass459.19
IUPAC Name1-[7-[[4-ethyl-3-(trifluoromethyl)piperazin-1-yl]methyl]-4-(4-fluorophenyl)quinolin-2-yl]ethanone
SMILESCCN1CCN(Cc2ccc3c(-c4ccc(F)cc4)cc(C(C)=O)nc3c2)CC1C(F)(F)F
InChIInChI=1S/C25H25F4N3O/c1-3-32-11-10-31(15-24(32)25(27,28)29)14-17-4-9-20-21(18-5-7-19(26)8-6-18)13-22(16(2)33)30-23(20)12-17/h4-9,12-13,24H,3,10-11,14-15H2,1-2H3
InChIKeyZEEHFNXSEOVHSC-UHFFFAOYSA-N
XLogP5.31
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.49
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(4-fluorophenyl)-7-[[(2S)-2-methylmorpholin-4-yl]methyl]quinolin-2-yl]ethanone
CID 129166317
1-[4-(4-fluorophenyl)-7-[(3-propan-2-ylpiperazin-1-yl)methyl]quinolin-2-yl]ethanone
CID 129166337
4-(4-fluorophenyl)-7-[[2-(trifluoromethyl)morpholin-4-yl]methyl]quinoline-2-carboxamide
CID 71565884
1-[7-[(2-cyclopropylthiomorpholin-4-yl)methyl]-4-(1-methylpyrazol-4-yl)quinolin-2-yl]ethanone
CID 129166278
4-(4-fluorophenyl)-7-[(1-oxo-1,2-thiazolidin-2-yl)methyl]quinoline-2-carboxamide
CID 130412132
1-[7-(5-azaspiro[2.5]octan-5-ylmethyl)-4-(1-methylpyrazol-4-yl)quinolin-2-yl]ethanone
CID 129166352
1-[7-[[(3S)-3-methylmorpholin-4-yl]methyl]-4-(1-methylpyrazol-4-yl)quinolin-2-yl]ethanone
CID 129166294
4-[2-(fluoromethyl)-1,3-thiazol-5-yl]-7-[[(2R,6R)-2-methyl-6-(trifluoromethyl)morpholin-4-yl]methyl]quinoline-2-carboxamide;tetrakis(4-(4-fluorophenyl)-7-[[3-methyl-5-(trifluoromethyl)piperazin-1-yl]methyl]quinoline-2-carboxamide)
CID 158242917
(2S)-1,1,1-trifluoro-2-[1-[[4-(4-fluorophenyl)-2-morpholin-4-ylquinolin-7-yl]methyl]triazol-4-yl]butan-2-ol
CID 66790353
2-[1-[(4-fluorophenyl)methyl]-4-(quinolin-6-ylmethyl)piperazin-2-yl]ethanol
CID 45177358
(2S)-1,1,1-trifluoro-2-[1-[[4-(4-fluorophenyl)-2-methylsulfanylquinolin-7-yl]methyl]triazol-4-yl]butan-2-ol
CID 66790511
4-(4-fluorophenyl)-2-methylsulfonyl-7-(triazol-1-ylmethyl)quinoline
CID 141217149

Frequently Asked Questions

What is the IUPAC name of 1-[7-[[4-ethyl-3-(trifluoromethyl)piperazin-1-yl]methyl]-4-(4-fluorophenyl)quinolin-2-yl]ethanone?
The IUPAC name of 1-[7-[[4-ethyl-3-(trifluoromethyl)piperazin-1-yl]methyl]-4-(4-fluorophenyl)quinolin-2-yl]ethanone (CID 129166345) is 1-[7-[[4-ethyl-3-(trifluoromethyl)piperazin-1-yl]methyl]-4-(4-fluorophenyl)quinolin-2-yl]ethanone.
What is the SMILES notation for 1-[7-[[4-ethyl-3-(trifluoromethyl)piperazin-1-yl]methyl]-4-(4-fluorophenyl)quinolin-2-yl]ethanone?
The canonical SMILES for 1-[7-[[4-ethyl-3-(trifluoromethyl)piperazin-1-yl]methyl]-4-(4-fluorophenyl)quinolin-2-yl]ethanone is CCN1CCN(Cc2ccc3c(-c4ccc(F)cc4)cc(C(C)=O)nc3c2)CC1C(F)(F)F.
What is the InChIKey of 1-[7-[[4-ethyl-3-(trifluoromethyl)piperazin-1-yl]methyl]-4-(4-fluorophenyl)quinolin-2-yl]ethanone?
The InChIKey is ZEEHFNXSEOVHSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F4N3O/c1-3-32-11-10-31(15-24(32)25(27,28)29)14-17-4-9-20-21(18-5-7-19(26)8-6-18)13-22(16(2)33)30-23(20)12-17/h4-9,12-13,24H,3,10-11,14-15H2,1-2H3.
What are the key properties of 1-[7-[[4-ethyl-3-(trifluoromethyl)piperazin-1-yl]methyl]-4-(4-fluorophenyl)quinolin-2-yl]ethanone?
1-[7-[[4-ethyl-3-(trifluoromethyl)piperazin-1-yl]methyl]-4-(4-fluorophenyl)quinolin-2-yl]ethanone has a molecular weight of 459.49 g/mol, XLogP of 5.31, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-[[4-ethyl-3-(trifluoromethyl)piperazin-1-yl]methyl]-4-(4-fluorophenyl)quinolin-2-yl]ethanone is sourced from PubChem (CID 129166345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).