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

C25H18FN3O4 — CID 53116787

IUPACN-(1,3-benzodioxol-5-ylmethyl)-4-[2-(4-fluorophenoxy)pyrimidin-5-yl]benzamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1ccc(-c2cnc(Oc3ccc(F)cc3)nc2)cc1
InChIInChI=1S/C25H18FN3O4/c26-20-6-8-21(9-7-20)33-25-28-13-19(14-29-25)17-2-4-18(5-3-17)24(30)27-12-16-1-10-22-23(11-16)32-15-31-22/h1-11,13-14H,12,15H2,(H,27,30)
InChIKeyPGWJAWVAGPRNPW-UHFFFAOYSA-N
MW443.43 g/mol
LogP4.73
Rot. Bonds6

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

N-(1,3-benzodioxol-5-ylmethyl)-4-[2-(4-fluorophenoxy)pyrimidin-5-yl]benzamide (PubChem CID 53116787) has the molecular formula C25H18FN3O4 and a molecular weight of 443.43 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-4-[2-(4-fluorophenoxy)pyrimidin-5-yl]benzamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-4-[2-(4-fluorophenoxy)pyrimidin-5-yl]benzamide
PubChem CID53116787
Molecular FormulaC25H18FN3O4
Molecular Weight443.43 g/mol
Exact Mass443.13
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-4-[2-(4-fluorophenoxy)pyrimidin-5-yl]benzamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1ccc(-c2cnc(Oc3ccc(F)cc3)nc2)cc1
InChIInChI=1S/C25H18FN3O4/c26-20-6-8-21(9-7-20)33-25-28-13-19(14-29-25)17-2-4-18(5-3-17)24(30)27-12-16-1-10-22-23(11-16)32-15-31-22/h1-11,13-14H,12,15H2,(H,27,30)
InChIKeyPGWJAWVAGPRNPW-UHFFFAOYSA-N
XLogP4.73
TPSA82.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.43
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-[2-(4-fluorophenoxy)pyrimidin-5-yl]benzamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-[2-(4-fluorophenoxy)pyrimidin-5-yl]benzamide (CID 53116787) is N-(1,3-benzodioxol-5-ylmethyl)-4-[2-(4-fluorophenoxy)pyrimidin-5-yl]benzamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-4-[2-(4-fluorophenoxy)pyrimidin-5-yl]benzamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-4-[2-(4-fluorophenoxy)pyrimidin-5-yl]benzamide is O=C(NCc1ccc2c(c1)OCO2)c1ccc(-c2cnc(Oc3ccc(F)cc3)nc2)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-4-[2-(4-fluorophenoxy)pyrimidin-5-yl]benzamide?
The InChIKey is PGWJAWVAGPRNPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18FN3O4/c26-20-6-8-21(9-7-20)33-25-28-13-19(14-29-25)17-2-4-18(5-3-17)24(30)27-12-16-1-10-22-23(11-16)32-15-31-22/h1-11,13-14H,12,15H2,(H,27,30).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-4-[2-(4-fluorophenoxy)pyrimidin-5-yl]benzamide?
N-(1,3-benzodioxol-5-ylmethyl)-4-[2-(4-fluorophenoxy)pyrimidin-5-yl]benzamide has a molecular weight of 443.43 g/mol, XLogP of 4.73, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-4-[2-(4-fluorophenoxy)pyrimidin-5-yl]benzamide is sourced from PubChem (CID 53116787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).