6-chloro-1-ethyl-4-oxo-7-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]quinoline-3-carboxylic acid

C18H17ClF3N3O4 — CID 13320450

IUPAC6-chloro-1-ethyl-4-oxo-7-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]quinoline-3-carboxylic acid
SMILESCCn1cc(C(=O)O)c(=O)c2cc(Cl)c(N3CCN(C(=O)C(F)(F)F)CC3)cc21
InChIInChI=1S/C18H17ClF3N3O4/c1-2-23-9-11(16(27)28)15(26)10-7-12(19)14(8-13(10)23)24-3-5-25(6-4-24)17(29)18(20,21)22/h7-9H,2-6H2,1H3,(H,27,28)
InChIKeyGLELFGRGSQOEDQ-UHFFFAOYSA-N
MW431.80 g/mol
LogP2.58
Rot. Bonds3

About 6-chloro-1-ethyl-4-oxo-7-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]quinoline-3-carboxylic acid

6-chloro-1-ethyl-4-oxo-7-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]quinoline-3-carboxylic acid (PubChem CID 13320450) has the molecular formula C18H17ClF3N3O4 and a molecular weight of 431.80 g/mol. Its IUPAC name is 6-chloro-1-ethyl-4-oxo-7-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]quinoline-3-carboxylic acid.

Molecular Properties

Compound Name6-chloro-1-ethyl-4-oxo-7-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]quinoline-3-carboxylic acid
PubChem CID13320450
Molecular FormulaC18H17ClF3N3O4
Molecular Weight431.80 g/mol
Exact Mass431.09
IUPAC Name6-chloro-1-ethyl-4-oxo-7-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]quinoline-3-carboxylic acid
SMILESCCn1cc(C(=O)O)c(=O)c2cc(Cl)c(N3CCN(C(=O)C(F)(F)F)CC3)cc21
InChIInChI=1S/C18H17ClF3N3O4/c1-2-23-9-11(16(27)28)15(26)10-7-12(19)14(8-13(10)23)24-3-5-25(6-4-24)17(29)18(20,21)22/h7-9H,2-6H2,1H3,(H,27,28)
InChIKeyGLELFGRGSQOEDQ-UHFFFAOYSA-N
XLogP2.58
TPSA82.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.80
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-chloro-1-ethyl-4-oxo-7-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]quinoline-3-carboxylic acid with MolForge

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Related Compounds

6-chloro-1-ethyl-4-oxo-7-piperidin-1-ylquinoline-3-carboxylic acid
CID 12944899
1-ethyl-6-(18F)fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 10892926
3-acetyl-7-chloro-1-ethyl-6-piperidin-1-ylquinolin-4-one
CID 127052342
7-(azepan-1-yl)-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 30380123
1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid;hydrate
CID 19829982
ethyl 7-chloro-1-ethyl-4-oxo-6-piperidin-1-ylquinoline-3-carboxylate
CID 141190210
7-[4-(cyclopentanecarbonyl)piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 9291696
1-ethyl-4-oxo-6,7-di(piperazin-1-yl)quinoline-3-carboxylic acid
CID 15797326
1-ethyl-6-fluoro-7-(4-hexanoylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 4523002
1-ethyl-6-iodo-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid
CID 102122995
7-[4-[2-(2,4-dichlorophenyl)-2-oxoethyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 10481296
1-ethyl-6-fluoro-7-[4-(2-hydroxyethyl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 12733930

Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-ethyl-4-oxo-7-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]quinoline-3-carboxylic acid?
The IUPAC name of 6-chloro-1-ethyl-4-oxo-7-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]quinoline-3-carboxylic acid (CID 13320450) is 6-chloro-1-ethyl-4-oxo-7-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]quinoline-3-carboxylic acid.
What is the SMILES notation for 6-chloro-1-ethyl-4-oxo-7-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]quinoline-3-carboxylic acid?
The canonical SMILES for 6-chloro-1-ethyl-4-oxo-7-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]quinoline-3-carboxylic acid is CCn1cc(C(=O)O)c(=O)c2cc(Cl)c(N3CCN(C(=O)C(F)(F)F)CC3)cc21.
What is the InChIKey of 6-chloro-1-ethyl-4-oxo-7-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]quinoline-3-carboxylic acid?
The InChIKey is GLELFGRGSQOEDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClF3N3O4/c1-2-23-9-11(16(27)28)15(26)10-7-12(19)14(8-13(10)23)24-3-5-25(6-4-24)17(29)18(20,21)22/h7-9H,2-6H2,1H3,(H,27,28).
What are the key properties of 6-chloro-1-ethyl-4-oxo-7-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]quinoline-3-carboxylic acid?
6-chloro-1-ethyl-4-oxo-7-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]quinoline-3-carboxylic acid has a molecular weight of 431.80 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1-ethyl-4-oxo-7-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]quinoline-3-carboxylic acid is sourced from PubChem (CID 13320450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).