1-(3,5-difluoroanilino)-N,N,5-trimethylisoquinoline-4-carboxamide

C19H17F2N3O — CID 71186251

IUPAC1-(3,5-difluoroanilino)-N,N,5-trimethylisoquinoline-4-carboxamide
SMILESCc1cccc2c(Nc3cc(F)cc(F)c3)ncc(C(=O)N(C)C)c12
InChIInChI=1S/C19H17F2N3O/c1-11-5-4-6-15-17(11)16(19(25)24(2)3)10-22-18(15)23-14-8-12(20)7-13(21)9-14/h4-10H,1-3H3,(H,22,23)
InChIKeyPENZOOYKYXDZBR-UHFFFAOYSA-N
MW341.36 g/mol
LogP4.27
Rot. Bonds3

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

1-(3,5-difluoroanilino)-N,N,5-trimethylisoquinoline-4-carboxamide (PubChem CID 71186251) has the molecular formula C19H17F2N3O and a molecular weight of 341.36 g/mol. Its IUPAC name is 1-(3,5-difluoroanilino)-N,N,5-trimethylisoquinoline-4-carboxamide.

Molecular Properties

Compound Name1-(3,5-difluoroanilino)-N,N,5-trimethylisoquinoline-4-carboxamide
PubChem CID71186251
Molecular FormulaC19H17F2N3O
Molecular Weight341.36 g/mol
Exact Mass341.13
IUPAC Name1-(3,5-difluoroanilino)-N,N,5-trimethylisoquinoline-4-carboxamide
SMILESCc1cccc2c(Nc3cc(F)cc(F)c3)ncc(C(=O)N(C)C)c12
InChIInChI=1S/C19H17F2N3O/c1-11-5-4-6-15-17(11)16(19(25)24(2)3)10-22-18(15)23-14-8-12(20)7-13(21)9-14/h4-10H,1-3H3,(H,22,23)
InChIKeyPENZOOYKYXDZBR-UHFFFAOYSA-N
XLogP4.27
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.36
LogP ≤ 54.27
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,5-trimethylisoquinoline-4-carboxamide?
The IUPAC name of 1-(3,5-difluoroanilino)-N,N,5-trimethylisoquinoline-4-carboxamide (CID 71186251) is 1-(3,5-difluoroanilino)-N,N,5-trimethylisoquinoline-4-carboxamide.
What is the SMILES notation for 1-(3,5-difluoroanilino)-N,N,5-trimethylisoquinoline-4-carboxamide?
The canonical SMILES for 1-(3,5-difluoroanilino)-N,N,5-trimethylisoquinoline-4-carboxamide is Cc1cccc2c(Nc3cc(F)cc(F)c3)ncc(C(=O)N(C)C)c12.
What is the InChIKey of 1-(3,5-difluoroanilino)-N,N,5-trimethylisoquinoline-4-carboxamide?
The InChIKey is PENZOOYKYXDZBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F2N3O/c1-11-5-4-6-15-17(11)16(19(25)24(2)3)10-22-18(15)23-14-8-12(20)7-13(21)9-14/h4-10H,1-3H3,(H,22,23).
What are the key properties of 1-(3,5-difluoroanilino)-N,N,5-trimethylisoquinoline-4-carboxamide?
1-(3,5-difluoroanilino)-N,N,5-trimethylisoquinoline-4-carboxamide has a molecular weight of 341.36 g/mol, XLogP of 4.27, 3 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,5-trimethylisoquinoline-4-carboxamide is sourced from PubChem (CID 71186251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).