5-chloro-N-ethyl-1-[3-fluoro-2-(trifluoromethyl)anilino]-N-methylisoquinoline-4-carboxamide

C20H16ClF4N3O — CID 71186122

IUPAC5-chloro-N-ethyl-1-[3-fluoro-2-(trifluoromethyl)anilino]-N-methylisoquinoline-4-carboxamide
SMILESCCN(C)C(=O)c1cnc(Nc2cccc(F)c2C(F)(F)F)c2cccc(Cl)c12
InChIInChI=1S/C20H16ClF4N3O/c1-3-28(2)19(29)12-10-26-18(11-6-4-7-13(21)16(11)12)27-15-9-5-8-14(22)17(15)20(23,24)25/h4-10H,3H2,1-2H3,(H,26,27)
InChIKeyNKKSWMKXYQDQOE-UHFFFAOYSA-N
MW425.81 g/mol
LogP5.88
Rot. Bonds4

About 5-chloro-N-ethyl-1-[3-fluoro-2-(trifluoromethyl)anilino]-N-methylisoquinoline-4-carboxamide

5-chloro-N-ethyl-1-[3-fluoro-2-(trifluoromethyl)anilino]-N-methylisoquinoline-4-carboxamide (PubChem CID 71186122) has the molecular formula C20H16ClF4N3O and a molecular weight of 425.81 g/mol. Its IUPAC name is 5-chloro-N-ethyl-1-[3-fluoro-2-(trifluoromethyl)anilino]-N-methylisoquinoline-4-carboxamide.

Molecular Properties

Compound Name5-chloro-N-ethyl-1-[3-fluoro-2-(trifluoromethyl)anilino]-N-methylisoquinoline-4-carboxamide
PubChem CID71186122
Molecular FormulaC20H16ClF4N3O
Molecular Weight425.81 g/mol
Exact Mass425.09
IUPAC Name5-chloro-N-ethyl-1-[3-fluoro-2-(trifluoromethyl)anilino]-N-methylisoquinoline-4-carboxamide
SMILESCCN(C)C(=O)c1cnc(Nc2cccc(F)c2C(F)(F)F)c2cccc(Cl)c12
InChIInChI=1S/C20H16ClF4N3O/c1-3-28(2)19(29)12-10-26-18(11-6-4-7-13(21)16(11)12)27-15-9-5-8-14(22)17(15)20(23,24)25/h4-10H,3H2,1-2H3,(H,26,27)
InChIKeyNKKSWMKXYQDQOE-UHFFFAOYSA-N
XLogP5.88
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.81
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-chloro-N,N-diethyl-1-[3-fluoro-2-(trifluoromethyl)anilino]isoquinoline-4-carboxamide
CID 71203859
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
5-chloro-1-[2-chloro-3-(trifluoromethyl)anilino]-N-methyl-N-propan-2-ylisoquinoline-4-carboxamide
CID 71187390
1-(2,3-difluoroanilino)-N,N-diethyl-5-methylisoquinoline-4-carboxamide
CID 71186144
3-[[5-chloro-4-(piperidine-1-carbonyl)isoquinolin-1-yl]amino]-N-ethyl-2-methylbenzamide
CID 71187173
1-(3,5-difluoroanilino)-N,N-diethyl-5-methylisoquinoline-4-carboxamide
CID 71186034
N-ethyl-3-fluoro-N-methyl-2-(methylamino)benzamide
CID 62648777
1-chloro-N-methyl-N-(2,2,2-trifluoroethyl)isoquinoline-4-carboxamide
CID 106765986
4-chloro-N-ethyl-N,6-dimethylpyridine-3-carboxamide
CID 81225000
N-(2-chlorophenyl)-8-fluoroquinazolin-4-amine
CID 110434661
1-(3,5-difluoroanilino)-N,N,5-trimethylisoquinoline-4-carboxamide
CID 71186251

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-ethyl-1-[3-fluoro-2-(trifluoromethyl)anilino]-N-methylisoquinoline-4-carboxamide?
The IUPAC name of 5-chloro-N-ethyl-1-[3-fluoro-2-(trifluoromethyl)anilino]-N-methylisoquinoline-4-carboxamide (CID 71186122) is 5-chloro-N-ethyl-1-[3-fluoro-2-(trifluoromethyl)anilino]-N-methylisoquinoline-4-carboxamide.
What is the SMILES notation for 5-chloro-N-ethyl-1-[3-fluoro-2-(trifluoromethyl)anilino]-N-methylisoquinoline-4-carboxamide?
The canonical SMILES for 5-chloro-N-ethyl-1-[3-fluoro-2-(trifluoromethyl)anilino]-N-methylisoquinoline-4-carboxamide is CCN(C)C(=O)c1cnc(Nc2cccc(F)c2C(F)(F)F)c2cccc(Cl)c12.
What is the InChIKey of 5-chloro-N-ethyl-1-[3-fluoro-2-(trifluoromethyl)anilino]-N-methylisoquinoline-4-carboxamide?
The InChIKey is NKKSWMKXYQDQOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClF4N3O/c1-3-28(2)19(29)12-10-26-18(11-6-4-7-13(21)16(11)12)27-15-9-5-8-14(22)17(15)20(23,24)25/h4-10H,3H2,1-2H3,(H,26,27).
What are the key properties of 5-chloro-N-ethyl-1-[3-fluoro-2-(trifluoromethyl)anilino]-N-methylisoquinoline-4-carboxamide?
5-chloro-N-ethyl-1-[3-fluoro-2-(trifluoromethyl)anilino]-N-methylisoquinoline-4-carboxamide has a molecular weight of 425.81 g/mol, XLogP of 5.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-ethyl-1-[3-fluoro-2-(trifluoromethyl)anilino]-N-methylisoquinoline-4-carboxamide is sourced from PubChem (CID 71186122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).