1-(3,5-difluoroanilino)-N,N-diethyl-5-methylisoquinoline-4-carboxamide

C21H21F2N3O — CID 71186034

IUPAC1-(3,5-difluoroanilino)-N,N-diethyl-5-methylisoquinoline-4-carboxamide
SMILESCCN(CC)C(=O)c1cnc(Nc2cc(F)cc(F)c2)c2cccc(C)c12
InChIInChI=1S/C21H21F2N3O/c1-4-26(5-2)21(27)18-12-24-20(17-8-6-7-13(3)19(17)18)25-16-10-14(22)9-15(23)11-16/h6-12H,4-5H2,1-3H3,(H,24,25)
InChIKeyPDIUPVYQBXKKTO-UHFFFAOYSA-N
MW369.42 g/mol
LogP5.05
Rot. Bonds5

About 1-(3,5-difluoroanilino)-N,N-diethyl-5-methylisoquinoline-4-carboxamide

1-(3,5-difluoroanilino)-N,N-diethyl-5-methylisoquinoline-4-carboxamide (PubChem CID 71186034) has the molecular formula C21H21F2N3O and a molecular weight of 369.42 g/mol. Its IUPAC name is 1-(3,5-difluoroanilino)-N,N-diethyl-5-methylisoquinoline-4-carboxamide.

Molecular Properties

Compound Name1-(3,5-difluoroanilino)-N,N-diethyl-5-methylisoquinoline-4-carboxamide
PubChem CID71186034
Molecular FormulaC21H21F2N3O
Molecular Weight369.42 g/mol
Exact Mass369.17
IUPAC Name1-(3,5-difluoroanilino)-N,N-diethyl-5-methylisoquinoline-4-carboxamide
SMILESCCN(CC)C(=O)c1cnc(Nc2cc(F)cc(F)c2)c2cccc(C)c12
InChIInChI=1S/C21H21F2N3O/c1-4-26(5-2)21(27)18-12-24-20(17-8-6-7-13(3)19(17)18)25-16-10-14(22)9-15(23)11-16/h6-12H,4-5H2,1-3H3,(H,24,25)
InChIKeyPDIUPVYQBXKKTO-UHFFFAOYSA-N
XLogP5.05
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.42
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-difluoroanilino)-N,N-diethyl-5-methylisoquinoline-4-carboxamide?
The IUPAC name of 1-(3,5-difluoroanilino)-N,N-diethyl-5-methylisoquinoline-4-carboxamide (CID 71186034) is 1-(3,5-difluoroanilino)-N,N-diethyl-5-methylisoquinoline-4-carboxamide.
What is the SMILES notation for 1-(3,5-difluoroanilino)-N,N-diethyl-5-methylisoquinoline-4-carboxamide?
The canonical SMILES for 1-(3,5-difluoroanilino)-N,N-diethyl-5-methylisoquinoline-4-carboxamide is CCN(CC)C(=O)c1cnc(Nc2cc(F)cc(F)c2)c2cccc(C)c12.
What is the InChIKey of 1-(3,5-difluoroanilino)-N,N-diethyl-5-methylisoquinoline-4-carboxamide?
The InChIKey is PDIUPVYQBXKKTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N3O/c1-4-26(5-2)21(27)18-12-24-20(17-8-6-7-13(3)19(17)18)25-16-10-14(22)9-15(23)11-16/h6-12H,4-5H2,1-3H3,(H,24,25).
What are the key properties of 1-(3,5-difluoroanilino)-N,N-diethyl-5-methylisoquinoline-4-carboxamide?
1-(3,5-difluoroanilino)-N,N-diethyl-5-methylisoquinoline-4-carboxamide has a molecular weight of 369.42 g/mol, XLogP of 5.05, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-difluoroanilino)-N,N-diethyl-5-methylisoquinoline-4-carboxamide is sourced from PubChem (CID 71186034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).