1-[2-chloro-4-(trifluoromethyl)phenyl]-6,8-difluoro-7-morpholin-4-yl-4-oxoquinoline-3-carboxylic acid

C21H14ClF5N2O4 — CID 134088732

IUPAC1-[2-chloro-4-(trifluoromethyl)phenyl]-6,8-difluoro-7-morpholin-4-yl-4-oxoquinoline-3-carboxylic acid
SMILESO=C(O)c1cn(-c2ccc(C(F)(F)F)cc2Cl)c2c(F)c(N3CCOCC3)c(F)cc2c1=O
InChIInChI=1S/C21H14ClF5N2O4/c22-13-7-10(21(25,26)27)1-2-15(13)29-9-12(20(31)32)19(30)11-8-14(23)18(16(24)17(11)29)28-3-5-33-6-4-28/h1-2,7-9H,3-6H2,(H,31,32)
InChIKeyCKGIEJUOWXDZQY-UHFFFAOYSA-N
MW488.80 g/mol
LogP4.48
Rot. Bonds3

About 1-[2-chloro-4-(trifluoromethyl)phenyl]-6,8-difluoro-7-morpholin-4-yl-4-oxoquinoline-3-carboxylic acid

1-[2-chloro-4-(trifluoromethyl)phenyl]-6,8-difluoro-7-morpholin-4-yl-4-oxoquinoline-3-carboxylic acid (PubChem CID 134088732) has the molecular formula C21H14ClF5N2O4 and a molecular weight of 488.80 g/mol. Its IUPAC name is 1-[2-chloro-4-(trifluoromethyl)phenyl]-6,8-difluoro-7-morpholin-4-yl-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-chloro-4-(trifluoromethyl)phenyl]-6,8-difluoro-7-morpholin-4-yl-4-oxoquinoline-3-carboxylic acid
PubChem CID134088732
Molecular FormulaC21H14ClF5N2O4
Molecular Weight488.80 g/mol
Exact Mass488.06
IUPAC Name1-[2-chloro-4-(trifluoromethyl)phenyl]-6,8-difluoro-7-morpholin-4-yl-4-oxoquinoline-3-carboxylic acid
SMILESO=C(O)c1cn(-c2ccc(C(F)(F)F)cc2Cl)c2c(F)c(N3CCOCC3)c(F)cc2c1=O
InChIInChI=1S/C21H14ClF5N2O4/c22-13-7-10(21(25,26)27)1-2-15(13)29-9-12(20(31)32)19(30)11-8-14(23)18(16(24)17(11)29)28-3-5-33-6-4-28/h1-2,7-9H,3-6H2,(H,31,32)
InChIKeyCKGIEJUOWXDZQY-UHFFFAOYSA-N
XLogP4.48
TPSA71.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.80
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[2-chloro-4-(trifluoromethyl)phenyl]-6,8-difluoro-7-morpholin-4-yl-4-oxoquinoline-3-carboxylic acid with MolForge

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Related Compounds

6,8-difluoro-4-oxo-1-phenyl-7-piperidin-1-ylquinoline-3-carboxylic acid
CID 21290567
6,8-difluoro-1-(3-fluoro-4-pyrrolidin-1-ylphenyl)-4-oxo-7-pyrrolidin-1-ylquinoline-3-carboxylic acid
CID 1208020
[1-(4-aminophenyl)-6,8-difluoro-7-morpholin-4-yl-4-oxoquinolin-3-yl] hydrogen carbonate
CID 67757356
7-(5-chloro-1,3-dihydroisoindol-2-yl)-6,8-difluoro-1-(4-fluorophenyl)-4-oxoquinoline-3-carboxylic acid
CID 14795837
8-chloro-1-(2,4-difluorophenyl)-6-fluoro-7-[3-[methyl-(2,2,2-trifluoroacetyl)amino]azetidin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 10007283
7-[4-[4,6-bis(tert-butylamino)-1,3,5-triazin-2-yl]piperazin-1-yl]-6,8-difluoro-4-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]quinoline-3-carboxylic acid
CID 52915150
1-[2-chloro-4-(trifluoromethyl)phenyl]-2-methylpyrrole-3-carboxylic acid
CID 82362513
1-(4-amino-2-fluorophenyl)-6-fluoro-7-morpholin-4-yl-4-oxoquinoline-3-carboxylic acid
CID 5270917
7-(azepan-1-yl)-8-chloro-6-fluoro-1-methyl-4-oxoquinoline-3-carboxylic acid
CID 25124186
2-morpholin-4-yl-5-(trifluoromethyl)benzamide
CID 69272412
1-(5-amino-2,4-difluorophenyl)-7-(3-aminopyrrolidin-1-yl)-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 10320807
1-(4-acetyloxyphenyl)-6,8-difluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid;2-hydroxypropanoic acid
CID 70458152

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-(trifluoromethyl)phenyl]-6,8-difluoro-7-morpholin-4-yl-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 1-[2-chloro-4-(trifluoromethyl)phenyl]-6,8-difluoro-7-morpholin-4-yl-4-oxoquinoline-3-carboxylic acid (CID 134088732) is 1-[2-chloro-4-(trifluoromethyl)phenyl]-6,8-difluoro-7-morpholin-4-yl-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-[2-chloro-4-(trifluoromethyl)phenyl]-6,8-difluoro-7-morpholin-4-yl-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 1-[2-chloro-4-(trifluoromethyl)phenyl]-6,8-difluoro-7-morpholin-4-yl-4-oxoquinoline-3-carboxylic acid is O=C(O)c1cn(-c2ccc(C(F)(F)F)cc2Cl)c2c(F)c(N3CCOCC3)c(F)cc2c1=O.
What is the InChIKey of 1-[2-chloro-4-(trifluoromethyl)phenyl]-6,8-difluoro-7-morpholin-4-yl-4-oxoquinoline-3-carboxylic acid?
The InChIKey is CKGIEJUOWXDZQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClF5N2O4/c22-13-7-10(21(25,26)27)1-2-15(13)29-9-12(20(31)32)19(30)11-8-14(23)18(16(24)17(11)29)28-3-5-33-6-4-28/h1-2,7-9H,3-6H2,(H,31,32).
What are the key properties of 1-[2-chloro-4-(trifluoromethyl)phenyl]-6,8-difluoro-7-morpholin-4-yl-4-oxoquinoline-3-carboxylic acid?
1-[2-chloro-4-(trifluoromethyl)phenyl]-6,8-difluoro-7-morpholin-4-yl-4-oxoquinoline-3-carboxylic acid has a molecular weight of 488.80 g/mol, XLogP of 4.48, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-4-(trifluoromethyl)phenyl]-6,8-difluoro-7-morpholin-4-yl-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 134088732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).