1-[1-[6-fluoro-3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]-4-phenylpiperidin-4-yl]ethanone

C28H31FN4O4S — CID 142581196

IUPAC1-[1-[6-fluoro-3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]-4-phenylpiperidin-4-yl]ethanone
SMILESCC(=O)C1(c2ccccc2)CCN(c2c(C(=O)N3CCN(S(C)(=O)=O)CC3)cnc3ccc(F)cc23)CC1
InChIInChI=1S/C28H31FN4O4S/c1-20(34)28(21-6-4-3-5-7-21)10-12-31(13-11-28)26-23-18-22(29)8-9-25(23)30-19-24(26)27(35)32-14-16-33(17-15-32)38(2,36)37/h3-9,18-19H,10-17H2,1-2H3
InChIKeyQKLGTXPKMMTLTA-UHFFFAOYSA-N
MW538.65 g/mol
LogP3.22
Rot. Bonds5

About 1-[1-[6-fluoro-3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]-4-phenylpiperidin-4-yl]ethanone

1-[1-[6-fluoro-3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]-4-phenylpiperidin-4-yl]ethanone (PubChem CID 142581196) has the molecular formula C28H31FN4O4S and a molecular weight of 538.65 g/mol. Its IUPAC name is 1-[1-[6-fluoro-3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]-4-phenylpiperidin-4-yl]ethanone.

Molecular Properties

Compound Name1-[1-[6-fluoro-3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]-4-phenylpiperidin-4-yl]ethanone
PubChem CID142581196
Molecular FormulaC28H31FN4O4S
Molecular Weight538.65 g/mol
Exact Mass538.21
IUPAC Name1-[1-[6-fluoro-3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]-4-phenylpiperidin-4-yl]ethanone
SMILESCC(=O)C1(c2ccccc2)CCN(c2c(C(=O)N3CCN(S(C)(=O)=O)CC3)cnc3ccc(F)cc23)CC1
InChIInChI=1S/C28H31FN4O4S/c1-20(34)28(21-6-4-3-5-7-21)10-12-31(13-11-28)26-23-18-22(29)8-9-25(23)30-19-24(26)27(35)32-14-16-33(17-15-32)38(2,36)37/h3-9,18-19H,10-17H2,1-2H3
InChIKeyQKLGTXPKMMTLTA-UHFFFAOYSA-N
XLogP3.22
TPSA90.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.65
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[1-[6-fluoro-3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]-4-phenylpiperidin-4-yl]ethanone with MolForge

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Related Compounds

N-[(2S)-1-[(4R)-4-(4-fluorophenyl)-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]propan-2-yl]quinoline-3-carboxamide
CID 50902705
1-(6-Fluoro-3-(4-(methylsulfonyl)piperazine-1-carbonyl)quinolin-4-yl)-4-phenylpiperidine-4-carbonitrile
CID 134821685
CID 137628670
CID 137628670
4-(4-Benzylpiperazine-1-carbonyl)-2-(pyridin-4-yl)quinoline
CID 4261993
N-[2-[(4R)-4-(4-fluorophenyl)-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]ethyl]quinoline-3-carboxamide
CID 50902786
N-[2-[(4S)-4-(4-fluorophenyl)-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]ethyl]quinoline-3-carboxamide
CID 50902876
N-[(2S)-1-[(4S)-4-(4-fluorophenyl)-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]propan-2-yl]quinoline-3-carboxamide
CID 68188986
[4-[4-(6-Azaspiro[2.5]octan-6-yl)-6-fluoroquinoline-3-carbonyl]piperazin-1-yl]-cyclopropylmethanone
CID 142581198
4-[4-[4-(1-cyanocyclopropyl)phenyl]-6-fluoroquinoline-3-carbonyl]-N,N-dimethylpiperazine-1-sulfonamide
CID 142581201
1-[4-[3-[4-(Cyclopropanecarbonyl)piperazine-1-carbonyl]-6-fluoroquinolin-4-yl]phenyl]cyclopropane-1-carbonitrile
CID 142581208
1-[6-Fluoro-3-[4-(2-methylpropanoyl)piperazine-1-carbonyl]quinolin-4-yl]-4-methylpiperidine-4-carbonitrile
CID 142581216
2-[3-Fluoro-4-[6-fluoro-3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]phenyl]-2-methylpropanenitrile
CID 142581220

Frequently Asked Questions

What is the IUPAC name of 1-[1-[6-fluoro-3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]-4-phenylpiperidin-4-yl]ethanone?
The IUPAC name of 1-[1-[6-fluoro-3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]-4-phenylpiperidin-4-yl]ethanone (CID 142581196) is 1-[1-[6-fluoro-3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]-4-phenylpiperidin-4-yl]ethanone.
What is the SMILES notation for 1-[1-[6-fluoro-3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]-4-phenylpiperidin-4-yl]ethanone?
The canonical SMILES for 1-[1-[6-fluoro-3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]-4-phenylpiperidin-4-yl]ethanone is CC(=O)C1(c2ccccc2)CCN(c2c(C(=O)N3CCN(S(C)(=O)=O)CC3)cnc3ccc(F)cc23)CC1.
What is the InChIKey of 1-[1-[6-fluoro-3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]-4-phenylpiperidin-4-yl]ethanone?
The InChIKey is QKLGTXPKMMTLTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN4O4S/c1-20(34)28(21-6-4-3-5-7-21)10-12-31(13-11-28)26-23-18-22(29)8-9-25(23)30-19-24(26)27(35)32-14-16-33(17-15-32)38(2,36)37/h3-9,18-19H,10-17H2,1-2H3.
What are the key properties of 1-[1-[6-fluoro-3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]-4-phenylpiperidin-4-yl]ethanone?
1-[1-[6-fluoro-3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]-4-phenylpiperidin-4-yl]ethanone has a molecular weight of 538.65 g/mol, XLogP of 3.22, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[6-fluoro-3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]-4-phenylpiperidin-4-yl]ethanone is sourced from PubChem (CID 142581196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).