3-(2-fluoro-4-methylphenyl)-N-(pyrazin-2-ylmethyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)benzamide

C27H22FN5O2 — CID 88989825

IUPAC3-(2-fluoro-4-methylphenyl)-N-(pyrazin-2-ylmethyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)benzamide
SMILESCc1ccc(-c2cc(C(=O)NCc3cnccn3)cc(C3=NOC(c4ccccn4)C3)c2)c(F)c1
InChIInChI=1S/C27H22FN5O2/c1-17-5-6-22(23(28)10-17)18-11-19(25-14-26(35-33-25)24-4-2-3-7-31-24)13-20(12-18)27(34)32-16-21-15-29-8-9-30-21/h2-13,15,26H,14,16H2,1H3,(H,32,34)
InChIKeyVVMKKDKAIGNZKA-UHFFFAOYSA-N
MW467.50 g/mol
LogP4.78
Rot. Bonds6

About 3-(2-fluoro-4-methylphenyl)-N-(pyrazin-2-ylmethyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)benzamide

3-(2-fluoro-4-methylphenyl)-N-(pyrazin-2-ylmethyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)benzamide (PubChem CID 88989825) has the molecular formula C27H22FN5O2 and a molecular weight of 467.50 g/mol. Its IUPAC name is 3-(2-fluoro-4-methylphenyl)-N-(pyrazin-2-ylmethyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)benzamide.

Molecular Properties

Compound Name3-(2-fluoro-4-methylphenyl)-N-(pyrazin-2-ylmethyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)benzamide
PubChem CID88989825
Molecular FormulaC27H22FN5O2
Molecular Weight467.50 g/mol
Exact Mass467.18
IUPAC Name3-(2-fluoro-4-methylphenyl)-N-(pyrazin-2-ylmethyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)benzamide
SMILESCc1ccc(-c2cc(C(=O)NCc3cnccn3)cc(C3=NOC(c4ccccn4)C3)c2)c(F)c1
InChIInChI=1S/C27H22FN5O2/c1-17-5-6-22(23(28)10-17)18-11-19(25-14-26(35-33-25)24-4-2-3-7-31-24)13-20(12-18)27(34)32-16-21-15-29-8-9-30-21/h2-13,15,26H,14,16H2,1H3,(H,32,34)
InChIKeyVVMKKDKAIGNZKA-UHFFFAOYSA-N
XLogP4.78
TPSA89.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.50
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(2-fluoro-4-methylphenyl)-N-[(4-methylphenyl)methyl]-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)benzamide
CID 88989786
1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-pyrimidin-5-ylpropan-1-one
CID 58096162
3-cyclopropyl-1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]propan-1-one
CID 58096160
(3S)-3-cyclohexyl-1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]butan-1-one
CID 58096076
3-(6-chloro-3-pyridinyl)-1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]propan-1-one
CID 58095960
3-(2-fluoro-4-methylphenyl)-N-[[8-methyl-2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]methyl]-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)benzamide
CID 88989746
1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]propan-1-one
CID 58095952
(3R)-1-[3-(2-fluoro-4-methylphenyl)-5-[(5S)-5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-3-(1H-1,2,4-triazol-5-yl)butan-1-one
CID 58096105
N-[(1R)-1-(3,5-difluoro-2-pyridinyl)ethyl]-3-(5-methyl-2-pyridinyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)benzamide
CID 42632715
3-(2-fluoro-4-methylphenyl)-5-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)-N-[(1R)-1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
CID 42632764
1-[3-[5-(3-chloro-2-pyridinyl)-4,5-dihydro-1,2-oxazol-3-yl]-5-(2-fluoro-4-methylphenyl)phenyl]-3-methylbutan-1-one
CID 58096189
3-(2-fluoro-4-methylphenyl)-5-[5-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-4,5-dihydro-1,2-oxazol-3-yl]-N-propan-2-ylbenzamide
CID 42632718

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluoro-4-methylphenyl)-N-(pyrazin-2-ylmethyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)benzamide?
The IUPAC name of 3-(2-fluoro-4-methylphenyl)-N-(pyrazin-2-ylmethyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)benzamide (CID 88989825) is 3-(2-fluoro-4-methylphenyl)-N-(pyrazin-2-ylmethyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)benzamide.
What is the SMILES notation for 3-(2-fluoro-4-methylphenyl)-N-(pyrazin-2-ylmethyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)benzamide?
The canonical SMILES for 3-(2-fluoro-4-methylphenyl)-N-(pyrazin-2-ylmethyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)benzamide is Cc1ccc(-c2cc(C(=O)NCc3cnccn3)cc(C3=NOC(c4ccccn4)C3)c2)c(F)c1.
What is the InChIKey of 3-(2-fluoro-4-methylphenyl)-N-(pyrazin-2-ylmethyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)benzamide?
The InChIKey is VVMKKDKAIGNZKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22FN5O2/c1-17-5-6-22(23(28)10-17)18-11-19(25-14-26(35-33-25)24-4-2-3-7-31-24)13-20(12-18)27(34)32-16-21-15-29-8-9-30-21/h2-13,15,26H,14,16H2,1H3,(H,32,34).
What are the key properties of 3-(2-fluoro-4-methylphenyl)-N-(pyrazin-2-ylmethyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)benzamide?
3-(2-fluoro-4-methylphenyl)-N-(pyrazin-2-ylmethyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)benzamide has a molecular weight of 467.50 g/mol, XLogP of 4.78, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluoro-4-methylphenyl)-N-(pyrazin-2-ylmethyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)benzamide is sourced from PubChem (CID 88989825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).