N-(3,4-difluoro-5-pyrimidin-5-yloxyphenyl)-3-ethynylbenzamide

C19H11F2N3O2 — CID 58337486

IUPACN-(3,4-difluoro-5-pyrimidin-5-yloxyphenyl)-3-ethynylbenzamide
SMILESC#Cc1cccc(C(=O)Nc2cc(F)c(F)c(Oc3cncnc3)c2)c1
InChIInChI=1S/C19H11F2N3O2/c1-2-12-4-3-5-13(6-12)19(25)24-14-7-16(20)18(21)17(8-14)26-15-9-22-11-23-10-15/h1,3-11H,(H,24,25)
InChIKeyQTLJIJHJBZSZPD-UHFFFAOYSA-N
MW351.31 g/mol
LogP3.78
Rot. Bonds4

About N-(3,4-difluoro-5-pyrimidin-5-yloxyphenyl)-3-ethynylbenzamide

N-(3,4-difluoro-5-pyrimidin-5-yloxyphenyl)-3-ethynylbenzamide (PubChem CID 58337486) has the molecular formula C19H11F2N3O2 and a molecular weight of 351.31 g/mol. Its IUPAC name is N-(3,4-difluoro-5-pyrimidin-5-yloxyphenyl)-3-ethynylbenzamide.

Molecular Properties

Compound NameN-(3,4-difluoro-5-pyrimidin-5-yloxyphenyl)-3-ethynylbenzamide
PubChem CID58337486
Molecular FormulaC19H11F2N3O2
Molecular Weight351.31 g/mol
Exact Mass351.08
IUPAC NameN-(3,4-difluoro-5-pyrimidin-5-yloxyphenyl)-3-ethynylbenzamide
SMILESC#Cc1cccc(C(=O)Nc2cc(F)c(F)c(Oc3cncnc3)c2)c1
InChIInChI=1S/C19H11F2N3O2/c1-2-12-4-3-5-13(6-12)19(25)24-14-7-16(20)18(21)17(8-14)26-15-9-22-11-23-10-15/h1,3-11H,(H,24,25)
InChIKeyQTLJIJHJBZSZPD-UHFFFAOYSA-N
XLogP3.78
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.31
LogP ≤ 53.78
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)-3-ethynylbenzamide?
The IUPAC name of N-(3,4-difluoro-5-pyrimidin-5-yloxyphenyl)-3-ethynylbenzamide (CID 58337486) is N-(3,4-difluoro-5-pyrimidin-5-yloxyphenyl)-3-ethynylbenzamide.
What is the SMILES notation for N-(3,4-difluoro-5-pyrimidin-5-yloxyphenyl)-3-ethynylbenzamide?
The canonical SMILES for N-(3,4-difluoro-5-pyrimidin-5-yloxyphenyl)-3-ethynylbenzamide is C#Cc1cccc(C(=O)Nc2cc(F)c(F)c(Oc3cncnc3)c2)c1.
What is the InChIKey of N-(3,4-difluoro-5-pyrimidin-5-yloxyphenyl)-3-ethynylbenzamide?
The InChIKey is QTLJIJHJBZSZPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11F2N3O2/c1-2-12-4-3-5-13(6-12)19(25)24-14-7-16(20)18(21)17(8-14)26-15-9-22-11-23-10-15/h1,3-11H,(H,24,25).
What are the key properties of N-(3,4-difluoro-5-pyrimidin-5-yloxyphenyl)-3-ethynylbenzamide?
N-(3,4-difluoro-5-pyrimidin-5-yloxyphenyl)-3-ethynylbenzamide has a molecular weight of 351.31 g/mol, XLogP of 3.78, 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)-3-ethynylbenzamide is sourced from PubChem (CID 58337486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).