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

C27H25FN2O2 — CID 58096160

About 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

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 (PubChem CID 58096160) has the molecular formula C27H25FN2O2 and a molecular weight of 428.51 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 58096160
• Molecular Formula: C27H25FN2O2
• Molecular Weight: 428.51 g/mol
• Exact Mass: 428.19
• IUPAC Name: 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
• SMILES: Cc1ccc(-c2cc(C(=O)CCC3CC3)cc(C3=NOC(c4ccccn4)C3)c2)c(F)c1
• InChI: InChI=1S/C27H25FN2O2/c1-17-5-9-22(23(28)12-17)19-13-20(15-21(14-19)26(31)10-8-18-6-7-18)25-16-27(32-30-25)24-4-2-3-11-29-24/h2-5,9,11-15,18,27H,6-8,10,16H2,1H3
• InChIKey: SRVZICVXBRWNRJ-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 51.55 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.51
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is Cc1ccc(-c2cc(C(=O)CCC3CC3)cc(C3=NOC(c4ccccn4)C3)c2)c(F)c1.

What is the InChIKey of 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?

The InChIKey is SRVZICVXBRWNRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN2O2/c1-17-5-9-22(23(28)12-17)19-13-20(15-21(14-19)26(31)10-8-18-6-7-18)25-16-27(32-30-25)24-4-2-3-11-29-24/h2-5,9,11-15,18,27H,6-8,10,16H2,1H3.

What are the key properties of 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?

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 has a molecular weight of 428.51 g/mol, XLogP of 6.43, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 58096160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).