2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]quinoline-3-carbonitrile

C27H21F3N4O2S — CID 21081944

IUPAC2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]quinoline-3-carbonitrile
SMILESN#Cc1c(N2CCN(C(=O)c3cccs3)CC2)c2ccccc2n(Cc2ccc(C(F)(F)F)cc2)c1=O
InChIInChI=1S/C27H21F3N4O2S/c28-27(29,30)19-9-7-18(8-10-19)17-34-22-5-2-1-4-20(22)24(21(16-31)25(34)35)32-11-13-33(14-12-32)26(36)23-6-3-15-37-23/h1-10,15H,11-14,17H2
InChIKeyDVDOKBPXMYWBOY-UHFFFAOYSA-N
MW522.55 g/mol
LogP4.96
Rot. Bonds4

About 2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]quinoline-3-carbonitrile

2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]quinoline-3-carbonitrile (PubChem CID 21081944) has the molecular formula C27H21F3N4O2S and a molecular weight of 522.55 g/mol. Its IUPAC name is 2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]quinoline-3-carbonitrile.

Molecular Properties

Compound Name2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]quinoline-3-carbonitrile
PubChem CID21081944
Molecular FormulaC27H21F3N4O2S
Molecular Weight522.55 g/mol
Exact Mass522.13
IUPAC Name2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]quinoline-3-carbonitrile
SMILESN#Cc1c(N2CCN(C(=O)c3cccs3)CC2)c2ccccc2n(Cc2ccc(C(F)(F)F)cc2)c1=O
InChIInChI=1S/C27H21F3N4O2S/c28-27(29,30)19-9-7-18(8-10-19)17-34-22-5-2-1-4-20(22)24(21(16-31)25(34)35)32-11-13-33(14-12-32)26(36)23-6-3-15-37-23/h1-10,15H,11-14,17H2
InChIKeyDVDOKBPXMYWBOY-UHFFFAOYSA-N
XLogP4.96
TPSA69.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.55
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]quinoline-3-carbonitrile with MolForge

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Related Compounds

1-[(4-cyanophenyl)methyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile
CID 21081879
1-[(3-fluorophenyl)methyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile
CID 21081877
1-(2,2-dimethylpropyl)-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile
CID 21081868
1-(methylsulfinylmethyl)-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile
CID 58799218
1-benzyl-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,6-naphthyridine-3-carbonitrile
CID 59699670
2-oxo-1-pentyl-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile
CID 21081937
2-[3-cyano-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-1-yl]-N,N-di(propan-2-yl)acetamide
CID 58799121
1-[(3-fluorophenyl)methyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,6-naphthyridine-3-carbonitrile
CID 59699625
1-benzyl-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile
CID 58799195
azane;1-[(4-fluorophenyl)methyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile
CID 159792567
1-[(4-fluorophenyl)methyl]-2-oxo-4-(4-prop-2-enoylpiperazin-1-yl)quinoline-3-carbonitrile
CID 89052513
4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-1-[(4-fluorophenyl)methyl]-2-oxoquinoline-3-carbonitrile
CID 58799173

Frequently Asked Questions

What is the IUPAC name of 2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]quinoline-3-carbonitrile?
The IUPAC name of 2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]quinoline-3-carbonitrile (CID 21081944) is 2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]quinoline-3-carbonitrile.
What is the SMILES notation for 2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]quinoline-3-carbonitrile?
The canonical SMILES for 2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]quinoline-3-carbonitrile is N#Cc1c(N2CCN(C(=O)c3cccs3)CC2)c2ccccc2n(Cc2ccc(C(F)(F)F)cc2)c1=O.
What is the InChIKey of 2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]quinoline-3-carbonitrile?
The InChIKey is DVDOKBPXMYWBOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F3N4O2S/c28-27(29,30)19-9-7-18(8-10-19)17-34-22-5-2-1-4-20(22)24(21(16-31)25(34)35)32-11-13-33(14-12-32)26(36)23-6-3-15-37-23/h1-10,15H,11-14,17H2.
What are the key properties of 2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]quinoline-3-carbonitrile?
2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]quinoline-3-carbonitrile has a molecular weight of 522.55 g/mol, XLogP of 4.96, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]quinoline-3-carbonitrile is sourced from PubChem (CID 21081944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).