5-chloro-N,N-diethyl-1-[3-fluoro-2-(trifluoromethyl)anilino]isoquinoline-4-carboxamide

C21H18ClF4N3O — CID 71203859

IUPAC5-chloro-N,N-diethyl-1-[3-fluoro-2-(trifluoromethyl)anilino]isoquinoline-4-carboxamide
SMILESCCN(CC)C(=O)c1cnc(Nc2cccc(F)c2C(F)(F)F)c2cccc(Cl)c12
InChIInChI=1S/C21H18ClF4N3O/c1-3-29(4-2)20(30)13-11-27-19(12-7-5-8-14(22)17(12)13)28-16-10-6-9-15(23)18(16)21(24,25)26/h5-11H,3-4H2,1-2H3,(H,27,28)
InChIKeyTZSULYSYVFIVEJ-UHFFFAOYSA-N
MW439.84 g/mol
LogP6.27
Rot. Bonds5

About 5-chloro-N,N-diethyl-1-[3-fluoro-2-(trifluoromethyl)anilino]isoquinoline-4-carboxamide

5-chloro-N,N-diethyl-1-[3-fluoro-2-(trifluoromethyl)anilino]isoquinoline-4-carboxamide (PubChem CID 71203859) has the molecular formula C21H18ClF4N3O and a molecular weight of 439.84 g/mol. Its IUPAC name is 5-chloro-N,N-diethyl-1-[3-fluoro-2-(trifluoromethyl)anilino]isoquinoline-4-carboxamide.

Molecular Properties

Compound Name5-chloro-N,N-diethyl-1-[3-fluoro-2-(trifluoromethyl)anilino]isoquinoline-4-carboxamide
PubChem CID71203859
Molecular FormulaC21H18ClF4N3O
Molecular Weight439.84 g/mol
Exact Mass439.11
IUPAC Name5-chloro-N,N-diethyl-1-[3-fluoro-2-(trifluoromethyl)anilino]isoquinoline-4-carboxamide
SMILESCCN(CC)C(=O)c1cnc(Nc2cccc(F)c2C(F)(F)F)c2cccc(Cl)c12
InChIInChI=1S/C21H18ClF4N3O/c1-3-29(4-2)20(30)13-11-27-19(12-7-5-8-14(22)17(12)13)28-16-10-6-9-15(23)18(16)21(24,25)26/h5-11H,3-4H2,1-2H3,(H,27,28)
InChIKeyTZSULYSYVFIVEJ-UHFFFAOYSA-N
XLogP6.27
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.84
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-chloro-N-ethyl-1-[3-fluoro-2-(trifluoromethyl)anilino]-N-methylisoquinoline-4-carboxamide
CID 71186122
N,N-diethyl-1-[3-fluoro-2-(trifluoromethyl)anilino]-5-methylisoquinoline-4-carboxamide
CID 71187217
5-chloro-1-(3-chloro-2-methylanilino)-N,N-diethylisoquinoline-4-carboxamide
CID 71203941
1-(2,3-difluoroanilino)-N,N-diethyl-5-methylisoquinoline-4-carboxamide
CID 71186144
5-chloro-1-[2-chloro-3-(trifluoromethyl)anilino]-N-methyl-N-propan-2-ylisoquinoline-4-carboxamide
CID 71187390
1-(3,5-difluoroanilino)-N,N-diethyl-5-methylisoquinoline-4-carboxamide
CID 71186034
5-chloro-N,N-diethylnaphthalene-1-carboxamide
CID 50850160
3-chloro-N,N-diethyl-2-fluorobenzamide
CID 80949009
3-[[5-chloro-4-(piperidine-1-carbonyl)isoquinolin-1-yl]amino]-N-ethyl-2-methylbenzamide
CID 71187173
1-chloro-N,N-diethylisoquinoline-4-carboxamide
CID 106765835
5-(2,3-dichloroanilino)-N,N-diethylpyrazine-2-carboxamide
CID 109286840
4-(2,3-difluoroanilino)-N,N-diethyl-8-methylnaphthalene-1-carboxamide
CID 71203866

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N,N-diethyl-1-[3-fluoro-2-(trifluoromethyl)anilino]isoquinoline-4-carboxamide?
The IUPAC name of 5-chloro-N,N-diethyl-1-[3-fluoro-2-(trifluoromethyl)anilino]isoquinoline-4-carboxamide (CID 71203859) is 5-chloro-N,N-diethyl-1-[3-fluoro-2-(trifluoromethyl)anilino]isoquinoline-4-carboxamide.
What is the SMILES notation for 5-chloro-N,N-diethyl-1-[3-fluoro-2-(trifluoromethyl)anilino]isoquinoline-4-carboxamide?
The canonical SMILES for 5-chloro-N,N-diethyl-1-[3-fluoro-2-(trifluoromethyl)anilino]isoquinoline-4-carboxamide is CCN(CC)C(=O)c1cnc(Nc2cccc(F)c2C(F)(F)F)c2cccc(Cl)c12.
What is the InChIKey of 5-chloro-N,N-diethyl-1-[3-fluoro-2-(trifluoromethyl)anilino]isoquinoline-4-carboxamide?
The InChIKey is TZSULYSYVFIVEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF4N3O/c1-3-29(4-2)20(30)13-11-27-19(12-7-5-8-14(22)17(12)13)28-16-10-6-9-15(23)18(16)21(24,25)26/h5-11H,3-4H2,1-2H3,(H,27,28).
What are the key properties of 5-chloro-N,N-diethyl-1-[3-fluoro-2-(trifluoromethyl)anilino]isoquinoline-4-carboxamide?
5-chloro-N,N-diethyl-1-[3-fluoro-2-(trifluoromethyl)anilino]isoquinoline-4-carboxamide has a molecular weight of 439.84 g/mol, XLogP of 6.27, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N,N-diethyl-1-[3-fluoro-2-(trifluoromethyl)anilino]isoquinoline-4-carboxamide is sourced from PubChem (CID 71203859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).