1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)butan-1-one

C28H26FN5O2 — CID 58095937

IUPAC1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)butan-1-one
SMILESCc1ccc(-c2cc(C(=O)CC(C)c3n[nH]c(C)n3)cc(C3=NOC(c4ccccn4)C3)c2)c(F)c1
InChIInChI=1S/C28H26FN5O2/c1-16-7-8-22(23(29)10-16)19-12-20(25-15-27(36-34-25)24-6-4-5-9-30-24)14-21(13-19)26(35)11-17(2)28-31-18(3)32-33-28/h4-10,12-14,17,27H,11,15H2,1-3H3,(H,31,32,33)
InChIKeyIUKDVFNRWHCQFG-UHFFFAOYSA-N
MW483.55 g/mol
LogP5.86
Rot. Bonds7

About 1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)butan-1-one

1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)butan-1-one (PubChem CID 58095937) has the molecular formula C28H26FN5O2 and a molecular weight of 483.55 g/mol. Its IUPAC name is 1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)butan-1-one.

Molecular Properties

Compound Name1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)butan-1-one
PubChem CID58095937
Molecular FormulaC28H26FN5O2
Molecular Weight483.55 g/mol
Exact Mass483.21
IUPAC Name1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)butan-1-one
SMILESCc1ccc(-c2cc(C(=O)CC(C)c3n[nH]c(C)n3)cc(C3=NOC(c4ccccn4)C3)c2)c(F)c1
InChIInChI=1S/C28H26FN5O2/c1-16-7-8-22(23(29)10-16)19-12-20(25-15-27(36-34-25)24-6-4-5-9-30-24)14-21(13-19)26(35)11-17(2)28-31-18(3)32-33-28/h4-10,12-14,17,27H,11,15H2,1-3H3,(H,31,32,33)
InChIKeyIUKDVFNRWHCQFG-UHFFFAOYSA-N
XLogP5.86
TPSA93.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.55
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)butan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)butan-1-one?
The IUPAC name of 1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)butan-1-one (CID 58095937) is 1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)butan-1-one.
What is the SMILES notation for 1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)butan-1-one?
The canonical SMILES for 1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)butan-1-one is Cc1ccc(-c2cc(C(=O)CC(C)c3n[nH]c(C)n3)cc(C3=NOC(c4ccccn4)C3)c2)c(F)c1.
What is the InChIKey of 1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)butan-1-one?
The InChIKey is IUKDVFNRWHCQFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN5O2/c1-16-7-8-22(23(29)10-16)19-12-20(25-15-27(36-34-25)24-6-4-5-9-30-24)14-21(13-19)26(35)11-17(2)28-31-18(3)32-33-28/h4-10,12-14,17,27H,11,15H2,1-3H3,(H,31,32,33).
What are the key properties of 1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)butan-1-one?
1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)butan-1-one has a molecular weight of 483.55 g/mol, XLogP of 5.86, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)butan-1-one is sourced from PubChem (CID 58095937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).