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

C19H11F2N3O2 — CID 58337515

IUPAC3-ethynyl-5-fluoro-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide
SMILESC#Cc1cc(F)cc(C(=O)Nc2cc(F)cc(Oc3cncnc3)c2)c1
InChIInChI=1S/C19H11F2N3O2/c1-2-12-3-13(5-14(20)4-12)19(25)24-16-6-15(21)7-17(8-16)26-18-9-22-11-23-10-18/h1,3-11H,(H,24,25)
InChIKeyHLZIUVCDLXTPMS-UHFFFAOYSA-N
MW351.31 g/mol
LogP3.78
Rot. Bonds4

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

3-ethynyl-5-fluoro-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide (PubChem CID 58337515) has the molecular formula C19H11F2N3O2 and a molecular weight of 351.31 g/mol. Its IUPAC name is 3-ethynyl-5-fluoro-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide.

Molecular Properties

Compound Name3-ethynyl-5-fluoro-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide
PubChem CID58337515
Molecular FormulaC19H11F2N3O2
Molecular Weight351.31 g/mol
Exact Mass351.08
IUPAC Name3-ethynyl-5-fluoro-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide
SMILESC#Cc1cc(F)cc(C(=O)Nc2cc(F)cc(Oc3cncnc3)c2)c1
InChIInChI=1S/C19H11F2N3O2/c1-2-12-3-13(5-14(20)4-12)19(25)24-16-6-15(21)7-17(8-16)26-18-9-22-11-23-10-18/h1,3-11H,(H,24,25)
InChIKeyHLZIUVCDLXTPMS-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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Related Compounds

N-(4-fluoro-3-(3-(4-(methylamino)-1,3,5-triazin-2-yl)pyridin-2-yloxy)phenyl)-3-isopropylbenzamide
CID 44440298
3-fluoro-N-(5-fluoro-2-pyridinyl)-5-pyrimidin-5-yloxybenzamide
CID 69936731
3-fluoro-N-(6-fluoro-2-pyridinyl)-5-pyrimidin-5-yloxybenzamide
CID 69936858
N-(5-fluoro-2-pyridinyl)-3-methyl-5-pyrimidin-5-yloxybenzamide
CID 69936926
3-(Pyrimidin-5-yl)-N-(4-(trifluoromethoxy)phenyl)benzamide
CID 72202747
N-[5-[2-(dimethylamino)ethoxy]-2-methylphenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
CID 77108322
4-[[4-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methylbenzamide
CID 164615893
N-[3-[2-(2-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 57336077
1-[3-[[2-[3-[2-(Dimethylamino)ethoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one
CID 59174332
1-[3-[[5-Fluoro-2-(3-prop-2-ynoxyanilino)pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one
CID 59174684
N-(4-(Chlorodifluoromethoxy)phenyl)-3-(pyrimidin-5-yl)benzamide
CID 72203009
4-fluoro-3-(2-methoxypyrimidin-5-yl)-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 72203143

Frequently Asked Questions

What is the IUPAC name of 3-ethynyl-5-fluoro-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide?
The IUPAC name of 3-ethynyl-5-fluoro-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide (CID 58337515) is 3-ethynyl-5-fluoro-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide.
What is the SMILES notation for 3-ethynyl-5-fluoro-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide?
The canonical SMILES for 3-ethynyl-5-fluoro-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide is C#Cc1cc(F)cc(C(=O)Nc2cc(F)cc(Oc3cncnc3)c2)c1.
What is the InChIKey of 3-ethynyl-5-fluoro-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide?
The InChIKey is HLZIUVCDLXTPMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11F2N3O2/c1-2-12-3-13(5-14(20)4-12)19(25)24-16-6-15(21)7-17(8-16)26-18-9-22-11-23-10-18/h1,3-11H,(H,24,25).
What are the key properties of 3-ethynyl-5-fluoro-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide?
3-ethynyl-5-fluoro-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide 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 3-ethynyl-5-fluoro-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide is sourced from PubChem (CID 58337515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).