N-(3,4-difluoro-5-pyrimidin-5-yloxyphenyl)-5-ethynyl-2-fluorobenzamide

C19H10F3N3O2 — CID 58337418

IUPACN-(3,4-difluoro-5-pyrimidin-5-yloxyphenyl)-5-ethynyl-2-fluorobenzamide
SMILESC#Cc1ccc(F)c(C(=O)Nc2cc(F)c(F)c(Oc3cncnc3)c2)c1
InChIInChI=1S/C19H10F3N3O2/c1-2-11-3-4-15(20)14(5-11)19(26)25-12-6-16(21)18(22)17(7-12)27-13-8-23-10-24-9-13/h1,3-10H,(H,25,26)
InChIKeyLWYLKUWLGLTZOD-UHFFFAOYSA-N
MW369.30 g/mol
LogP3.92
Rot. Bonds4

About N-(3,4-difluoro-5-pyrimidin-5-yloxyphenyl)-5-ethynyl-2-fluorobenzamide

N-(3,4-difluoro-5-pyrimidin-5-yloxyphenyl)-5-ethynyl-2-fluorobenzamide (PubChem CID 58337418) has the molecular formula C19H10F3N3O2 and a molecular weight of 369.30 g/mol. Its IUPAC name is N-(3,4-difluoro-5-pyrimidin-5-yloxyphenyl)-5-ethynyl-2-fluorobenzamide.

Molecular Properties

Compound NameN-(3,4-difluoro-5-pyrimidin-5-yloxyphenyl)-5-ethynyl-2-fluorobenzamide
PubChem CID58337418
Molecular FormulaC19H10F3N3O2
Molecular Weight369.30 g/mol
Exact Mass369.07
IUPAC NameN-(3,4-difluoro-5-pyrimidin-5-yloxyphenyl)-5-ethynyl-2-fluorobenzamide
SMILESC#Cc1ccc(F)c(C(=O)Nc2cc(F)c(F)c(Oc3cncnc3)c2)c1
InChIInChI=1S/C19H10F3N3O2/c1-2-11-3-4-15(20)14(5-11)19(26)25-12-6-16(21)18(22)17(7-12)27-13-8-23-10-24-9-13/h1,3-10H,(H,25,26)
InChIKeyLWYLKUWLGLTZOD-UHFFFAOYSA-N
XLogP3.92
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.30
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-difluoro-5-pyrimidin-5-yloxyphenyl)-5-ethynyl-2-fluorobenzamide?
The IUPAC name of N-(3,4-difluoro-5-pyrimidin-5-yloxyphenyl)-5-ethynyl-2-fluorobenzamide (CID 58337418) is N-(3,4-difluoro-5-pyrimidin-5-yloxyphenyl)-5-ethynyl-2-fluorobenzamide.
What is the SMILES notation for N-(3,4-difluoro-5-pyrimidin-5-yloxyphenyl)-5-ethynyl-2-fluorobenzamide?
The canonical SMILES for N-(3,4-difluoro-5-pyrimidin-5-yloxyphenyl)-5-ethynyl-2-fluorobenzamide is C#Cc1ccc(F)c(C(=O)Nc2cc(F)c(F)c(Oc3cncnc3)c2)c1.
What is the InChIKey of N-(3,4-difluoro-5-pyrimidin-5-yloxyphenyl)-5-ethynyl-2-fluorobenzamide?
The InChIKey is LWYLKUWLGLTZOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10F3N3O2/c1-2-11-3-4-15(20)14(5-11)19(26)25-12-6-16(21)18(22)17(7-12)27-13-8-23-10-24-9-13/h1,3-10H,(H,25,26).
What are the key properties of N-(3,4-difluoro-5-pyrimidin-5-yloxyphenyl)-5-ethynyl-2-fluorobenzamide?
N-(3,4-difluoro-5-pyrimidin-5-yloxyphenyl)-5-ethynyl-2-fluorobenzamide has a molecular weight of 369.30 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-difluoro-5-pyrimidin-5-yloxyphenyl)-5-ethynyl-2-fluorobenzamide is sourced from PubChem (CID 58337418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).