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

C22H21F4N3O — CID 71187217

IUPACN,N-diethyl-1-[3-fluoro-2-(trifluoromethyl)anilino]-5-methylisoquinoline-4-carboxamide
SMILESCCN(CC)C(=O)c1cnc(Nc2cccc(F)c2C(F)(F)F)c2cccc(C)c12
InChIInChI=1S/C22H21F4N3O/c1-4-29(5-2)21(30)15-12-27-20(14-9-6-8-13(3)18(14)15)28-17-11-7-10-16(23)19(17)22(24,25)26/h6-12H,4-5H2,1-3H3,(H,27,28)
InChIKeyANNZPROGLJGLPI-UHFFFAOYSA-N
MW419.42 g/mol
LogP5.93
Rot. Bonds5

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

N,N-diethyl-1-[3-fluoro-2-(trifluoromethyl)anilino]-5-methylisoquinoline-4-carboxamide (PubChem CID 71187217) has the molecular formula C22H21F4N3O and a molecular weight of 419.42 g/mol. Its IUPAC name is N,N-diethyl-1-[3-fluoro-2-(trifluoromethyl)anilino]-5-methylisoquinoline-4-carboxamide.

Molecular Properties

Compound NameN,N-diethyl-1-[3-fluoro-2-(trifluoromethyl)anilino]-5-methylisoquinoline-4-carboxamide
PubChem CID71187217
Molecular FormulaC22H21F4N3O
Molecular Weight419.42 g/mol
Exact Mass419.16
IUPAC NameN,N-diethyl-1-[3-fluoro-2-(trifluoromethyl)anilino]-5-methylisoquinoline-4-carboxamide
SMILESCCN(CC)C(=O)c1cnc(Nc2cccc(F)c2C(F)(F)F)c2cccc(C)c12
InChIInChI=1S/C22H21F4N3O/c1-4-29(5-2)21(30)15-12-27-20(14-9-6-8-13(3)18(14)15)28-17-11-7-10-16(23)19(17)22(24,25)26/h6-12H,4-5H2,1-3H3,(H,27,28)
InChIKeyANNZPROGLJGLPI-UHFFFAOYSA-N
XLogP5.93
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.42
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-1-[3-fluoro-2-(trifluoromethyl)anilino]-5-methylisoquinoline-4-carboxamide?
The IUPAC name of N,N-diethyl-1-[3-fluoro-2-(trifluoromethyl)anilino]-5-methylisoquinoline-4-carboxamide (CID 71187217) is N,N-diethyl-1-[3-fluoro-2-(trifluoromethyl)anilino]-5-methylisoquinoline-4-carboxamide.
What is the SMILES notation for N,N-diethyl-1-[3-fluoro-2-(trifluoromethyl)anilino]-5-methylisoquinoline-4-carboxamide?
The canonical SMILES for N,N-diethyl-1-[3-fluoro-2-(trifluoromethyl)anilino]-5-methylisoquinoline-4-carboxamide is CCN(CC)C(=O)c1cnc(Nc2cccc(F)c2C(F)(F)F)c2cccc(C)c12.
What is the InChIKey of N,N-diethyl-1-[3-fluoro-2-(trifluoromethyl)anilino]-5-methylisoquinoline-4-carboxamide?
The InChIKey is ANNZPROGLJGLPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F4N3O/c1-4-29(5-2)21(30)15-12-27-20(14-9-6-8-13(3)18(14)15)28-17-11-7-10-16(23)19(17)22(24,25)26/h6-12H,4-5H2,1-3H3,(H,27,28).
What are the key properties of N,N-diethyl-1-[3-fluoro-2-(trifluoromethyl)anilino]-5-methylisoquinoline-4-carboxamide?
N,N-diethyl-1-[3-fluoro-2-(trifluoromethyl)anilino]-5-methylisoquinoline-4-carboxamide has a molecular weight of 419.42 g/mol, XLogP of 5.93, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-1-[3-fluoro-2-(trifluoromethyl)anilino]-5-methylisoquinoline-4-carboxamide is sourced from PubChem (CID 71187217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).