6-fluoro-1-methyl-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile;1-[(4-fluorophenyl)methyl]-4-[4-(furan-3-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile;2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1-(2,2,2-trifluoroethyl)quinoline-3-carbonitrile

C67H55F5N12O7S2 — CID 157100782

IUPAC6-fluoro-1-methyl-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile;1-[(4-fluorophenyl)methyl]-4-[4-(furan-3-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile;2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1-(2,2,2-trifluoroethyl)quinoline-3-carbonitrile
SMILESCn1c(=O)c(C#N)c(N2CCN(C(=O)c3cccs3)CC2)c2cc(F)ccc21.N#Cc1c(N2CCN(C(=O)c3cccs3)CC2)c2ccccc2n(CC(F)(F)F)c1=O.N#Cc1c(N2CCN(C(=O)c3ccoc3)CC2)c2ccccc2n(Cc2ccc(F)cc2)c1=O
InChIInChI=1S/C26H21FN4O3.C21H17F3N4O2S.C20H17FN4O2S/c27-20-7-5-18(6-8-20)16-31-23-4-2-1-3-21(23)24(22(15-28)26(31)33)29-10-12-30(13-11-29)25(32)19-9-14-34-17-19;22-21(23,24)13-28-16-5-2-1-4-14(16)18(15(12-25)19(28)29)26-7-9-27(10-8-26)20(30)17-6-3-11-31-17;1-23-16-5-4-13(21)11-14(16)18(15(12-22)19(23)26)24-6-8-25(9-7-24)20(27)17-3-2-10-28-17/h1-9,14,17H,10-13,16H2;1-6,11H,7-10,13H2;2-5,10-11H,6-9H2,1H3
InChIKeyAFSWJXDCLOWRJV-UHFFFAOYSA-N
MW1299.38 g/mol
LogP9.65
Rot. Bonds9

About 6-fluoro-1-methyl-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile;1-[(4-fluorophenyl)methyl]-4-[4-(furan-3-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile;2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1-(2,2,2-trifluoroethyl)quinoline-3-carbonitrile

6-fluoro-1-methyl-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile;1-[(4-fluorophenyl)methyl]-4-[4-(furan-3-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile;2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1-(2,2,2-trifluoroethyl)quinoline-3-carbonitrile (PubChem CID 157100782) has the molecular formula C67H55F5N12O7S2 and a molecular weight of 1299.38 g/mol. Its IUPAC name is 6-fluoro-1-methyl-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile;1-[(4-fluorophenyl)methyl]-4-[4-(furan-3-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile;2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1-(2,2,2-trifluoroethyl)quinoline-3-carbonitrile.

Molecular Properties

Compound Name6-fluoro-1-methyl-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile;1-[(4-fluorophenyl)methyl]-4-[4-(furan-3-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile;2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1-(2,2,2-trifluoroethyl)quinoline-3-carbonitrile
PubChem CID157100782
Molecular FormulaC67H55F5N12O7S2
Molecular Weight1299.38 g/mol
Exact Mass1298.37
IUPAC Name6-fluoro-1-methyl-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile;1-[(4-fluorophenyl)methyl]-4-[4-(furan-3-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile;2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1-(2,2,2-trifluoroethyl)quinoline-3-carbonitrile
SMILESCn1c(=O)c(C#N)c(N2CCN(C(=O)c3cccs3)CC2)c2cc(F)ccc21.N#Cc1c(N2CCN(C(=O)c3cccs3)CC2)c2ccccc2n(CC(F)(F)F)c1=O.N#Cc1c(N2CCN(C(=O)c3ccoc3)CC2)c2ccccc2n(Cc2ccc(F)cc2)c1=O
InChIInChI=1S/C26H21FN4O3.C21H17F3N4O2S.C20H17FN4O2S/c27-20-7-5-18(6-8-20)16-31-23-4-2-1-3-21(23)24(22(15-28)26(31)33)29-10-12-30(13-11-29)25(32)19-9-14-34-17-19;22-21(23,24)13-28-16-5-2-1-4-14(16)18(15(12-25)19(28)29)26-7-9-27(10-8-26)20(30)17-6-3-11-31-17;1-23-16-5-4-13(21)11-14(16)18(15(12-22)19(23)26)24-6-8-25(9-7-24)20(27)17-3-2-10-28-17/h1-9,14,17H,10-13,16H2;1-6,11H,7-10,13H2;2-5,10-11H,6-9H2,1H3
InChIKeyAFSWJXDCLOWRJV-UHFFFAOYSA-N
XLogP9.65
TPSA221.16 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds9
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001299.38
LogP ≤ 59.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Analyze 6-fluoro-1-methyl-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile;1-[(4-fluorophenyl)methyl]-4-[4-(furan-3-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile;2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1-(2,2,2-trifluoroethyl)quinoline-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-1-methyl-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile;1-[(4-fluorophenyl)methyl]-4-[4-(furan-3-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile;2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1-(2,2,2-trifluoroethyl)quinoline-3-carbonitrile?
The IUPAC name of 6-fluoro-1-methyl-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile;1-[(4-fluorophenyl)methyl]-4-[4-(furan-3-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile;2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1-(2,2,2-trifluoroethyl)quinoline-3-carbonitrile (CID 157100782) is 6-fluoro-1-methyl-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile;1-[(4-fluorophenyl)methyl]-4-[4-(furan-3-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile;2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1-(2,2,2-trifluoroethyl)quinoline-3-carbonitrile.
What is the SMILES notation for 6-fluoro-1-methyl-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile;1-[(4-fluorophenyl)methyl]-4-[4-(furan-3-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile;2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1-(2,2,2-trifluoroethyl)quinoline-3-carbonitrile?
The canonical SMILES for 6-fluoro-1-methyl-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile;1-[(4-fluorophenyl)methyl]-4-[4-(furan-3-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile;2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1-(2,2,2-trifluoroethyl)quinoline-3-carbonitrile is Cn1c(=O)c(C#N)c(N2CCN(C(=O)c3cccs3)CC2)c2cc(F)ccc21.N#Cc1c(N2CCN(C(=O)c3cccs3)CC2)c2ccccc2n(CC(F)(F)F)c1=O.N#Cc1c(N2CCN(C(=O)c3ccoc3)CC2)c2ccccc2n(Cc2ccc(F)cc2)c1=O.
What is the InChIKey of 6-fluoro-1-methyl-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile;1-[(4-fluorophenyl)methyl]-4-[4-(furan-3-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile;2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1-(2,2,2-trifluoroethyl)quinoline-3-carbonitrile?
The InChIKey is AFSWJXDCLOWRJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FN4O3.C21H17F3N4O2S.C20H17FN4O2S/c27-20-7-5-18(6-8-20)16-31-23-4-2-1-3-21(23)24(22(15-28)26(31)33)29-10-12-30(13-11-29)25(32)19-9-14-34-17-19;22-21(23,24)13-28-16-5-2-1-4-14(16)18(15(12-25)19(28)29)26-7-9-27(10-8-26)20(30)17-6-3-11-31-17;1-23-16-5-4-13(21)11-14(16)18(15(12-22)19(23)26)24-6-8-25(9-7-24)20(27)17-3-2-10-28-17/h1-9,14,17H,10-13,16H2;1-6,11H,7-10,13H2;2-5,10-11H,6-9H2,1H3.
What are the key properties of 6-fluoro-1-methyl-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile;1-[(4-fluorophenyl)methyl]-4-[4-(furan-3-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile;2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1-(2,2,2-trifluoroethyl)quinoline-3-carbonitrile?
6-fluoro-1-methyl-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile;1-[(4-fluorophenyl)methyl]-4-[4-(furan-3-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile;2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1-(2,2,2-trifluoroethyl)quinoline-3-carbonitrile has a molecular weight of 1299.38 g/mol, XLogP of 9.65, 9 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-1-methyl-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile;1-[(4-fluorophenyl)methyl]-4-[4-(furan-3-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile;2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1-(2,2,2-trifluoroethyl)quinoline-3-carbonitrile is sourced from PubChem (CID 157100782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).