3-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-N-(2,2,3,3,4,4,4-heptafluorobutyl)-4-methylbenzamide

C23H19F7N4O2 — CID 58397297

IUPAC3-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-N-(2,2,3,3,4,4,4-heptafluorobutyl)-4-methylbenzamide
SMILESCCc1nccc(-c2cccnc2Oc2cc(C(=O)NCC(F)(F)C(F)(F)C(F)(F)F)ccc2C)n1
InChIInChI=1S/C23H19F7N4O2/c1-3-18-31-10-8-16(34-18)15-5-4-9-32-20(15)36-17-11-14(7-6-13(17)2)19(35)33-12-21(24,25)22(26,27)23(28,29)30/h4-11H,3,12H2,1-2H3,(H,33,35)
InChIKeyAFCUYQKYHLZRMU-UHFFFAOYSA-N
MW516.42 g/mol
LogP5.76
Rot. Bonds8

About 3-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-N-(2,2,3,3,4,4,4-heptafluorobutyl)-4-methylbenzamide

3-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-N-(2,2,3,3,4,4,4-heptafluorobutyl)-4-methylbenzamide (PubChem CID 58397297) has the molecular formula C23H19F7N4O2 and a molecular weight of 516.42 g/mol. Its IUPAC name is 3-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-N-(2,2,3,3,4,4,4-heptafluorobutyl)-4-methylbenzamide.

Molecular Properties

Compound Name3-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-N-(2,2,3,3,4,4,4-heptafluorobutyl)-4-methylbenzamide
PubChem CID58397297
Molecular FormulaC23H19F7N4O2
Molecular Weight516.42 g/mol
Exact Mass516.14
IUPAC Name3-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-N-(2,2,3,3,4,4,4-heptafluorobutyl)-4-methylbenzamide
SMILESCCc1nccc(-c2cccnc2Oc2cc(C(=O)NCC(F)(F)C(F)(F)C(F)(F)F)ccc2C)n1
InChIInChI=1S/C23H19F7N4O2/c1-3-18-31-10-8-16(34-18)15-5-4-9-32-20(15)36-17-11-14(7-6-13(17)2)19(35)33-12-21(24,25)22(26,27)23(28,29)30/h4-11H,3,12H2,1-2H3,(H,33,35)
InChIKeyAFCUYQKYHLZRMU-UHFFFAOYSA-N
XLogP5.76
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.42
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-N-[3-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-4-methylphenyl]-5-methoxybenzamide
CID 58397028
N-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-3-methylphenyl]-2-oxo-2-phenylacetamide
CID 58396397
N-[2-chloro-5-(trifluoromethyl)phenyl]-3-[[3-(4-ethyl-1,3,5-triazin-2-yl)-2-pyridinyl]oxy]-4-methylbenzamide
CID 58396624
N-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-3-methylphenyl]-4-(2-morpholin-4-ylethylamino)-3-(trifluoromethyl)benzamide
CID 58396995
4-cyclohexyl-N-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-3-methylphenyl]benzamide
CID 58396174
1-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 58396410
4-methyl-3-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[(1S)-1-phenylethyl]benzamide
CID 58587735
N-(2-methoxyphenyl)-4-methyl-3-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]benzamide
CID 58588511
4-methyl-N-[2-methyl-5-(trifluoromethyl)phenyl]-3-[(3-pyrimidin-4-yl-2-pyridinyl)oxy]benzamide
CID 58396804
3-[[3-(4-ethyl-1,3,5-triazin-2-yl)-2-pyridinyl]oxy]-4-methyl-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]benzamide
CID 58396987
N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)oxy]benzamide
CID 58396999
3-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-5-ethynyl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 58396664

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-N-(2,2,3,3,4,4,4-heptafluorobutyl)-4-methylbenzamide?
The IUPAC name of 3-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-N-(2,2,3,3,4,4,4-heptafluorobutyl)-4-methylbenzamide (CID 58397297) is 3-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-N-(2,2,3,3,4,4,4-heptafluorobutyl)-4-methylbenzamide.
What is the SMILES notation for 3-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-N-(2,2,3,3,4,4,4-heptafluorobutyl)-4-methylbenzamide?
The canonical SMILES for 3-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-N-(2,2,3,3,4,4,4-heptafluorobutyl)-4-methylbenzamide is CCc1nccc(-c2cccnc2Oc2cc(C(=O)NCC(F)(F)C(F)(F)C(F)(F)F)ccc2C)n1.
What is the InChIKey of 3-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-N-(2,2,3,3,4,4,4-heptafluorobutyl)-4-methylbenzamide?
The InChIKey is AFCUYQKYHLZRMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F7N4O2/c1-3-18-31-10-8-16(34-18)15-5-4-9-32-20(15)36-17-11-14(7-6-13(17)2)19(35)33-12-21(24,25)22(26,27)23(28,29)30/h4-11H,3,12H2,1-2H3,(H,33,35).
What are the key properties of 3-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-N-(2,2,3,3,4,4,4-heptafluorobutyl)-4-methylbenzamide?
3-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-N-(2,2,3,3,4,4,4-heptafluorobutyl)-4-methylbenzamide has a molecular weight of 516.42 g/mol, XLogP of 5.76, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-N-(2,2,3,3,4,4,4-heptafluorobutyl)-4-methylbenzamide is sourced from PubChem (CID 58397297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).