6-chloro-2-oxo-8-[[[2-(2,4,5-trifluorophenyl)acetyl]amino]methyl]-1H-quinoline-3-carboxylic acid

C19H12ClF3N2O4 — CID 71077641

IUPAC6-chloro-2-oxo-8-[[[2-(2,4,5-trifluorophenyl)acetyl]amino]methyl]-1H-quinoline-3-carboxylic acid
SMILESO=C(Cc1cc(F)c(F)cc1F)NCc1cc(Cl)cc2cc(C(=O)O)c(=O)[nH]c12
InChIInChI=1S/C19H12ClF3N2O4/c20-11-1-9-3-12(19(28)29)18(27)25-17(9)10(2-11)7-24-16(26)5-8-4-14(22)15(23)6-13(8)21/h1-4,6H,5,7H2,(H,24,26)(H,25,27)(H,28,29)
InChIKeyGGSUMAKRDUUYEM-UHFFFAOYSA-N
MW424.76 g/mol
LogP3.16
Rot. Bonds5

About 6-chloro-2-oxo-8-[[[2-(2,4,5-trifluorophenyl)acetyl]amino]methyl]-1H-quinoline-3-carboxylic acid

6-chloro-2-oxo-8-[[[2-(2,4,5-trifluorophenyl)acetyl]amino]methyl]-1H-quinoline-3-carboxylic acid (PubChem CID 71077641) has the molecular formula C19H12ClF3N2O4 and a molecular weight of 424.76 g/mol. Its IUPAC name is 6-chloro-2-oxo-8-[[[2-(2,4,5-trifluorophenyl)acetyl]amino]methyl]-1H-quinoline-3-carboxylic acid.

Molecular Properties

Compound Name6-chloro-2-oxo-8-[[[2-(2,4,5-trifluorophenyl)acetyl]amino]methyl]-1H-quinoline-3-carboxylic acid
PubChem CID71077641
Molecular FormulaC19H12ClF3N2O4
Molecular Weight424.76 g/mol
Exact Mass424.04
IUPAC Name6-chloro-2-oxo-8-[[[2-(2,4,5-trifluorophenyl)acetyl]amino]methyl]-1H-quinoline-3-carboxylic acid
SMILESO=C(Cc1cc(F)c(F)cc1F)NCc1cc(Cl)cc2cc(C(=O)O)c(=O)[nH]c12
InChIInChI=1S/C19H12ClF3N2O4/c20-11-1-9-3-12(19(28)29)18(27)25-17(9)10(2-11)7-24-16(26)5-8-4-14(22)15(23)6-13(8)21/h1-4,6H,5,7H2,(H,24,26)(H,25,27)(H,28,29)
InChIKeyGGSUMAKRDUUYEM-UHFFFAOYSA-N
XLogP3.16
TPSA99.26 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.76
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-oxo-8-[[[2-(2,4,5-trifluorophenyl)acetyl]amino]methyl]-1H-quinoline-3-carboxylic acid?
The IUPAC name of 6-chloro-2-oxo-8-[[[2-(2,4,5-trifluorophenyl)acetyl]amino]methyl]-1H-quinoline-3-carboxylic acid (CID 71077641) is 6-chloro-2-oxo-8-[[[2-(2,4,5-trifluorophenyl)acetyl]amino]methyl]-1H-quinoline-3-carboxylic acid.
What is the SMILES notation for 6-chloro-2-oxo-8-[[[2-(2,4,5-trifluorophenyl)acetyl]amino]methyl]-1H-quinoline-3-carboxylic acid?
The canonical SMILES for 6-chloro-2-oxo-8-[[[2-(2,4,5-trifluorophenyl)acetyl]amino]methyl]-1H-quinoline-3-carboxylic acid is O=C(Cc1cc(F)c(F)cc1F)NCc1cc(Cl)cc2cc(C(=O)O)c(=O)[nH]c12.
What is the InChIKey of 6-chloro-2-oxo-8-[[[2-(2,4,5-trifluorophenyl)acetyl]amino]methyl]-1H-quinoline-3-carboxylic acid?
The InChIKey is GGSUMAKRDUUYEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClF3N2O4/c20-11-1-9-3-12(19(28)29)18(27)25-17(9)10(2-11)7-24-16(26)5-8-4-14(22)15(23)6-13(8)21/h1-4,6H,5,7H2,(H,24,26)(H,25,27)(H,28,29).
What are the key properties of 6-chloro-2-oxo-8-[[[2-(2,4,5-trifluorophenyl)acetyl]amino]methyl]-1H-quinoline-3-carboxylic acid?
6-chloro-2-oxo-8-[[[2-(2,4,5-trifluorophenyl)acetyl]amino]methyl]-1H-quinoline-3-carboxylic acid has a molecular weight of 424.76 g/mol, XLogP of 3.16, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-oxo-8-[[[2-(2,4,5-trifluorophenyl)acetyl]amino]methyl]-1H-quinoline-3-carboxylic acid is sourced from PubChem (CID 71077641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).