N-(1,3-benzodioxol-5-yl)-3-[[2-(3-fluorophenyl)pyrimidin-4-yl]amino]benzamide

C24H17FN4O3 — CID 46331308

IUPACN-(1,3-benzodioxol-5-yl)-3-[[2-(3-fluorophenyl)pyrimidin-4-yl]amino]benzamide
SMILESO=C(Nc1ccc2c(c1)OCO2)c1cccc(Nc2ccnc(-c3cccc(F)c3)n2)c1
InChIInChI=1S/C24H17FN4O3/c25-17-5-1-3-15(11-17)23-26-10-9-22(29-23)27-18-6-2-4-16(12-18)24(30)28-19-7-8-20-21(13-19)32-14-31-20/h1-13H,14H2,(H,28,30)(H,26,27,29)
InChIKeyVTYCJUOXMYIEDF-UHFFFAOYSA-N
MW428.42 g/mol
LogP5.01
Rot. Bonds5

About N-(1,3-benzodioxol-5-yl)-3-[[2-(3-fluorophenyl)pyrimidin-4-yl]amino]benzamide

N-(1,3-benzodioxol-5-yl)-3-[[2-(3-fluorophenyl)pyrimidin-4-yl]amino]benzamide (PubChem CID 46331308) has the molecular formula C24H17FN4O3 and a molecular weight of 428.42 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-3-[[2-(3-fluorophenyl)pyrimidin-4-yl]amino]benzamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-3-[[2-(3-fluorophenyl)pyrimidin-4-yl]amino]benzamide
PubChem CID46331308
Molecular FormulaC24H17FN4O3
Molecular Weight428.42 g/mol
Exact Mass428.13
IUPAC NameN-(1,3-benzodioxol-5-yl)-3-[[2-(3-fluorophenyl)pyrimidin-4-yl]amino]benzamide
SMILESO=C(Nc1ccc2c(c1)OCO2)c1cccc(Nc2ccnc(-c3cccc(F)c3)n2)c1
InChIInChI=1S/C24H17FN4O3/c25-17-5-1-3-15(11-17)23-26-10-9-22(29-23)27-18-6-2-4-16(12-18)24(30)28-19-7-8-20-21(13-19)32-14-31-20/h1-13H,14H2,(H,28,30)(H,26,27,29)
InChIKeyVTYCJUOXMYIEDF-UHFFFAOYSA-N
XLogP5.01
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.42
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-3-[[2-(3-fluorophenyl)pyrimidin-4-yl]amino]benzamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-3-[[2-(3-fluorophenyl)pyrimidin-4-yl]amino]benzamide (CID 46331308) is N-(1,3-benzodioxol-5-yl)-3-[[2-(3-fluorophenyl)pyrimidin-4-yl]amino]benzamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-3-[[2-(3-fluorophenyl)pyrimidin-4-yl]amino]benzamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-3-[[2-(3-fluorophenyl)pyrimidin-4-yl]amino]benzamide is O=C(Nc1ccc2c(c1)OCO2)c1cccc(Nc2ccnc(-c3cccc(F)c3)n2)c1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-3-[[2-(3-fluorophenyl)pyrimidin-4-yl]amino]benzamide?
The InChIKey is VTYCJUOXMYIEDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17FN4O3/c25-17-5-1-3-15(11-17)23-26-10-9-22(29-23)27-18-6-2-4-16(12-18)24(30)28-19-7-8-20-21(13-19)32-14-31-20/h1-13H,14H2,(H,28,30)(H,26,27,29).
What are the key properties of N-(1,3-benzodioxol-5-yl)-3-[[2-(3-fluorophenyl)pyrimidin-4-yl]amino]benzamide?
N-(1,3-benzodioxol-5-yl)-3-[[2-(3-fluorophenyl)pyrimidin-4-yl]amino]benzamide has a molecular weight of 428.42 g/mol, XLogP of 5.01, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-3-[[2-(3-fluorophenyl)pyrimidin-4-yl]amino]benzamide is sourced from PubChem (CID 46331308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).