3-ethynyl-N-(4-fluoro-3-pyrimidin-5-yloxyphenyl)benzamide

C19H12FN3O2 — CID 58337590

IUPAC3-ethynyl-N-(4-fluoro-3-pyrimidin-5-yloxyphenyl)benzamide
SMILESC#Cc1cccc(C(=O)Nc2ccc(F)c(Oc3cncnc3)c2)c1
InChIInChI=1S/C19H12FN3O2/c1-2-13-4-3-5-14(8-13)19(24)23-15-6-7-17(20)18(9-15)25-16-10-21-12-22-11-16/h1,3-12H,(H,23,24)
InChIKeySVMTWOJZVAMXMK-UHFFFAOYSA-N
MW333.32 g/mol
LogP3.64
Rot. Bonds4

About 3-ethynyl-N-(4-fluoro-3-pyrimidin-5-yloxyphenyl)benzamide

3-ethynyl-N-(4-fluoro-3-pyrimidin-5-yloxyphenyl)benzamide (PubChem CID 58337590) has the molecular formula C19H12FN3O2 and a molecular weight of 333.32 g/mol. Its IUPAC name is 3-ethynyl-N-(4-fluoro-3-pyrimidin-5-yloxyphenyl)benzamide.

Molecular Properties

Compound Name3-ethynyl-N-(4-fluoro-3-pyrimidin-5-yloxyphenyl)benzamide
PubChem CID58337590
Molecular FormulaC19H12FN3O2
Molecular Weight333.32 g/mol
Exact Mass333.09
IUPAC Name3-ethynyl-N-(4-fluoro-3-pyrimidin-5-yloxyphenyl)benzamide
SMILESC#Cc1cccc(C(=O)Nc2ccc(F)c(Oc3cncnc3)c2)c1
InChIInChI=1S/C19H12FN3O2/c1-2-13-4-3-5-14(8-13)19(24)23-15-6-7-17(20)18(9-15)25-16-10-21-12-22-11-16/h1,3-12H,(H,23,24)
InChIKeySVMTWOJZVAMXMK-UHFFFAOYSA-N
XLogP3.64
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.32
LogP ≤ 53.64
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 3-ethynyl-N-(4-fluoro-3-pyrimidin-5-yloxyphenyl)benzamide?
The IUPAC name of 3-ethynyl-N-(4-fluoro-3-pyrimidin-5-yloxyphenyl)benzamide (CID 58337590) is 3-ethynyl-N-(4-fluoro-3-pyrimidin-5-yloxyphenyl)benzamide.
What is the SMILES notation for 3-ethynyl-N-(4-fluoro-3-pyrimidin-5-yloxyphenyl)benzamide?
The canonical SMILES for 3-ethynyl-N-(4-fluoro-3-pyrimidin-5-yloxyphenyl)benzamide is C#Cc1cccc(C(=O)Nc2ccc(F)c(Oc3cncnc3)c2)c1.
What is the InChIKey of 3-ethynyl-N-(4-fluoro-3-pyrimidin-5-yloxyphenyl)benzamide?
The InChIKey is SVMTWOJZVAMXMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12FN3O2/c1-2-13-4-3-5-14(8-13)19(24)23-15-6-7-17(20)18(9-15)25-16-10-21-12-22-11-16/h1,3-12H,(H,23,24).
What are the key properties of 3-ethynyl-N-(4-fluoro-3-pyrimidin-5-yloxyphenyl)benzamide?
3-ethynyl-N-(4-fluoro-3-pyrimidin-5-yloxyphenyl)benzamide has a molecular weight of 333.32 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethynyl-N-(4-fluoro-3-pyrimidin-5-yloxyphenyl)benzamide is sourced from PubChem (CID 58337590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).