5-[2-(2-chloro-5-cyanophenyl)-5,7-difluoro-4-oxo-1H-quinolin-6-yl]-2,4-difluoro-N,N-dimethylbenzamide

C25H14ClF4N3O2 — CID 164916805

IUPAC5-[2-(2-chloro-5-cyanophenyl)-5,7-difluoro-4-oxo-1H-quinolin-6-yl]-2,4-difluoro-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cc(-c2c(F)cc3[nH]c(-c4cc(C#N)ccc4Cl)cc(=O)c3c2F)c(F)cc1F
InChIInChI=1S/C25H14ClF4N3O2/c1-33(2)25(35)14-6-13(16(27)7-17(14)28)22-18(29)8-20-23(24(22)30)21(34)9-19(32-20)12-5-11(10-31)3-4-15(12)26/h3-9H,1-2H3,(H,32,34)
InChIKeyCGHJGPJOHAJZHN-UHFFFAOYSA-N
MW499.85 g/mol
LogP5.65
Rot. Bonds3

About 5-[2-(2-chloro-5-cyanophenyl)-5,7-difluoro-4-oxo-1H-quinolin-6-yl]-2,4-difluoro-N,N-dimethylbenzamide

5-[2-(2-chloro-5-cyanophenyl)-5,7-difluoro-4-oxo-1H-quinolin-6-yl]-2,4-difluoro-N,N-dimethylbenzamide (PubChem CID 164916805) has the molecular formula C25H14ClF4N3O2 and a molecular weight of 499.85 g/mol. Its IUPAC name is 5-[2-(2-chloro-5-cyanophenyl)-5,7-difluoro-4-oxo-1H-quinolin-6-yl]-2,4-difluoro-N,N-dimethylbenzamide.

Molecular Properties

Compound Name5-[2-(2-chloro-5-cyanophenyl)-5,7-difluoro-4-oxo-1H-quinolin-6-yl]-2,4-difluoro-N,N-dimethylbenzamide
PubChem CID164916805
Molecular FormulaC25H14ClF4N3O2
Molecular Weight499.85 g/mol
Exact Mass499.07
IUPAC Name5-[2-(2-chloro-5-cyanophenyl)-5,7-difluoro-4-oxo-1H-quinolin-6-yl]-2,4-difluoro-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cc(-c2c(F)cc3[nH]c(-c4cc(C#N)ccc4Cl)cc(=O)c3c2F)c(F)cc1F
InChIInChI=1S/C25H14ClF4N3O2/c1-33(2)25(35)14-6-13(16(27)7-17(14)28)22-18(29)8-20-23(24(22)30)21(34)9-19(32-20)12-5-11(10-31)3-4-15(12)26/h3-9H,1-2H3,(H,32,34)
InChIKeyCGHJGPJOHAJZHN-UHFFFAOYSA-N
XLogP5.65
TPSA76.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.85
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5-[2-(2-chloro-5-cyanophenyl)-5,7-difluoro-4-oxo-1H-quinolin-6-yl]-2,4-difluoro-N,N-dimethylbenzamide with MolForge

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Related Compounds

4-chloro-3-(5,6,7-trifluoro-4-oxo-1H-quinolin-2-yl)benzonitrile
CID 164916772
4-chloro-3-(5,7-difluoro-6-methyl-4-oxo-1H-quinolin-2-yl)benzonitrile
CID 164916746
4-chloro-3-[6-(3-cyanophenyl)-5,7-difluoro-4-oxo-1H-quinolin-2-yl]benzonitrile
CID 164916728
4-chloro-3-[5,7-difluoro-6-(methoxymethyl)-4-oxo-1H-quinolin-2-yl]benzonitrile
CID 164916750
1-[2-(2-chloro-5-cyanophenyl)-5,7-difluoro-4-oxo-1H-quinolin-6-yl]-N,N-dimethylpiperidine-3-carboxamide
CID 174237792
(3R)-1-[2-(2-chloro-5-cyanophenyl)-5,7-difluoro-4-oxo-1H-quinolin-6-yl]-N,N-dimethylpiperidine-3-carboxamide
CID 164916879
4-chloro-3-(5,7-difluoro-4-oxo-6-piperazin-1-yl-1H-quinolin-2-yl)benzonitrile
CID 164916800
4-chloro-3-(5,7-difluoro-6-morpholin-4-yl-4-oxo-1H-quinolin-2-yl)benzonitrile
CID 164916884
3-(7-chloro-5-fluoro-4-oxo-1H-quinolin-2-yl)-4-methylsulfanylbenzonitrile
CID 169299375
3-[5,7-difluoro-6-(1-methylpyrazol-4-yl)-4-oxo-1H-quinolin-2-yl]-4-methylbenzonitrile
CID 169299363
2,5-dichloro-N-(4-cyanophenyl)-N-methylbenzamide
CID 62982925
3-(5,7-difluoro-4-oxo-1H-quinolin-2-yl)-4-(2-methylpropylsulfonyl)benzonitrile
CID 169299387

Frequently Asked Questions

What is the IUPAC name of 5-[2-(2-chloro-5-cyanophenyl)-5,7-difluoro-4-oxo-1H-quinolin-6-yl]-2,4-difluoro-N,N-dimethylbenzamide?
The IUPAC name of 5-[2-(2-chloro-5-cyanophenyl)-5,7-difluoro-4-oxo-1H-quinolin-6-yl]-2,4-difluoro-N,N-dimethylbenzamide (CID 164916805) is 5-[2-(2-chloro-5-cyanophenyl)-5,7-difluoro-4-oxo-1H-quinolin-6-yl]-2,4-difluoro-N,N-dimethylbenzamide.
What is the SMILES notation for 5-[2-(2-chloro-5-cyanophenyl)-5,7-difluoro-4-oxo-1H-quinolin-6-yl]-2,4-difluoro-N,N-dimethylbenzamide?
The canonical SMILES for 5-[2-(2-chloro-5-cyanophenyl)-5,7-difluoro-4-oxo-1H-quinolin-6-yl]-2,4-difluoro-N,N-dimethylbenzamide is CN(C)C(=O)c1cc(-c2c(F)cc3[nH]c(-c4cc(C#N)ccc4Cl)cc(=O)c3c2F)c(F)cc1F.
What is the InChIKey of 5-[2-(2-chloro-5-cyanophenyl)-5,7-difluoro-4-oxo-1H-quinolin-6-yl]-2,4-difluoro-N,N-dimethylbenzamide?
The InChIKey is CGHJGPJOHAJZHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H14ClF4N3O2/c1-33(2)25(35)14-6-13(16(27)7-17(14)28)22-18(29)8-20-23(24(22)30)21(34)9-19(32-20)12-5-11(10-31)3-4-15(12)26/h3-9H,1-2H3,(H,32,34).
What are the key properties of 5-[2-(2-chloro-5-cyanophenyl)-5,7-difluoro-4-oxo-1H-quinolin-6-yl]-2,4-difluoro-N,N-dimethylbenzamide?
5-[2-(2-chloro-5-cyanophenyl)-5,7-difluoro-4-oxo-1H-quinolin-6-yl]-2,4-difluoro-N,N-dimethylbenzamide has a molecular weight of 499.85 g/mol, XLogP of 5.65, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2-chloro-5-cyanophenyl)-5,7-difluoro-4-oxo-1H-quinolin-6-yl]-2,4-difluoro-N,N-dimethylbenzamide is sourced from PubChem (CID 164916805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).