6-chloro-8-[[[2-[2-fluoro-5-(trifluoromethyl)phenyl]acetyl]amino]methyl]-2-oxo-1H-quinoline-3-carboxylic acid

C20H13ClF4N2O4 — CID 71077325

IUPAC6-chloro-8-[[[2-[2-fluoro-5-(trifluoromethyl)phenyl]acetyl]amino]methyl]-2-oxo-1H-quinoline-3-carboxylic acid
SMILESO=C(Cc1cc(C(F)(F)F)ccc1F)NCc1cc(Cl)cc2cc(C(=O)O)c(=O)[nH]c12
InChIInChI=1S/C20H13ClF4N2O4/c21-13-4-10-6-14(19(30)31)18(29)27-17(10)11(5-13)8-26-16(28)7-9-3-12(20(23,24)25)1-2-15(9)22/h1-6H,7-8H2,(H,26,28)(H,27,29)(H,30,31)
InChIKeyRHRVOHVKVUDYRK-UHFFFAOYSA-N
MW456.78 g/mol
LogP3.90
Rot. Bonds5

About 6-chloro-8-[[[2-[2-fluoro-5-(trifluoromethyl)phenyl]acetyl]amino]methyl]-2-oxo-1H-quinoline-3-carboxylic acid

6-chloro-8-[[[2-[2-fluoro-5-(trifluoromethyl)phenyl]acetyl]amino]methyl]-2-oxo-1H-quinoline-3-carboxylic acid (PubChem CID 71077325) has the molecular formula C20H13ClF4N2O4 and a molecular weight of 456.78 g/mol. Its IUPAC name is 6-chloro-8-[[[2-[2-fluoro-5-(trifluoromethyl)phenyl]acetyl]amino]methyl]-2-oxo-1H-quinoline-3-carboxylic acid.

Molecular Properties

Compound Name6-chloro-8-[[[2-[2-fluoro-5-(trifluoromethyl)phenyl]acetyl]amino]methyl]-2-oxo-1H-quinoline-3-carboxylic acid
PubChem CID71077325
Molecular FormulaC20H13ClF4N2O4
Molecular Weight456.78 g/mol
Exact Mass456.05
IUPAC Name6-chloro-8-[[[2-[2-fluoro-5-(trifluoromethyl)phenyl]acetyl]amino]methyl]-2-oxo-1H-quinoline-3-carboxylic acid
SMILESO=C(Cc1cc(C(F)(F)F)ccc1F)NCc1cc(Cl)cc2cc(C(=O)O)c(=O)[nH]c12
InChIInChI=1S/C20H13ClF4N2O4/c21-13-4-10-6-14(19(30)31)18(29)27-17(10)11(5-13)8-26-16(28)7-9-3-12(20(23,24)25)1-2-15(9)22/h1-6H,7-8H2,(H,26,28)(H,27,29)(H,30,31)
InChIKeyRHRVOHVKVUDYRK-UHFFFAOYSA-N
XLogP3.90
TPSA99.26 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.78
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-8-[[[2-[2-fluoro-5-(trifluoromethyl)phenyl]acetyl]amino]methyl]-2-oxo-1H-quinoline-3-carboxylic acid?
The IUPAC name of 6-chloro-8-[[[2-[2-fluoro-5-(trifluoromethyl)phenyl]acetyl]amino]methyl]-2-oxo-1H-quinoline-3-carboxylic acid (CID 71077325) is 6-chloro-8-[[[2-[2-fluoro-5-(trifluoromethyl)phenyl]acetyl]amino]methyl]-2-oxo-1H-quinoline-3-carboxylic acid.
What is the SMILES notation for 6-chloro-8-[[[2-[2-fluoro-5-(trifluoromethyl)phenyl]acetyl]amino]methyl]-2-oxo-1H-quinoline-3-carboxylic acid?
The canonical SMILES for 6-chloro-8-[[[2-[2-fluoro-5-(trifluoromethyl)phenyl]acetyl]amino]methyl]-2-oxo-1H-quinoline-3-carboxylic acid is O=C(Cc1cc(C(F)(F)F)ccc1F)NCc1cc(Cl)cc2cc(C(=O)O)c(=O)[nH]c12.
What is the InChIKey of 6-chloro-8-[[[2-[2-fluoro-5-(trifluoromethyl)phenyl]acetyl]amino]methyl]-2-oxo-1H-quinoline-3-carboxylic acid?
The InChIKey is RHRVOHVKVUDYRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClF4N2O4/c21-13-4-10-6-14(19(30)31)18(29)27-17(10)11(5-13)8-26-16(28)7-9-3-12(20(23,24)25)1-2-15(9)22/h1-6H,7-8H2,(H,26,28)(H,27,29)(H,30,31).
What are the key properties of 6-chloro-8-[[[2-[2-fluoro-5-(trifluoromethyl)phenyl]acetyl]amino]methyl]-2-oxo-1H-quinoline-3-carboxylic acid?
6-chloro-8-[[[2-[2-fluoro-5-(trifluoromethyl)phenyl]acetyl]amino]methyl]-2-oxo-1H-quinoline-3-carboxylic acid has a molecular weight of 456.78 g/mol, XLogP of 3.90, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-8-[[[2-[2-fluoro-5-(trifluoromethyl)phenyl]acetyl]amino]methyl]-2-oxo-1H-quinoline-3-carboxylic acid is sourced from PubChem (CID 71077325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).