3-methyl-1-[2-[5-[3-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]butan-1-one

C23H23F3N2O2 — CID 42880427

About 3-methyl-1-[2-[5-[3-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]butan-1-one

3-methyl-1-[2-[5-[3-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]butan-1-one (PubChem CID 42880427) has the molecular formula C23H23F3N2O2 and a molecular weight of 416.44 g/mol. Its IUPAC name is 3-methyl-1-[2-[5-[3-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]butan-1-one.

Molecular Properties

• Compound Name: 3-methyl-1-[2-[5-[3-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]butan-1-one
• PubChem CID: 42880427
• Molecular Formula: C23H23F3N2O2
• Molecular Weight: 416.44 g/mol
• Exact Mass: 416.17
• IUPAC Name: 3-methyl-1-[2-[5-[3-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]butan-1-one
• SMILES: CC(C)CC(=O)N1CCCC1c1nc2cc(-c3cccc(C(F)(F)F)c3)ccc2o1
• InChI: InChI=1S/C23H23F3N2O2/c1-14(2)11-21(29)28-10-4-7-19(28)22-27-18-13-16(8-9-20(18)30-22)15-5-3-6-17(12-15)23(24,25)26/h3,5-6,8-9,12-14,19H,4,7,10-11H2,1-2H3
• InChIKey: BFNPXJYMNSVJCO-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 46.34 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	416.44
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[2-[5-[3-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]butan-1-one?

The IUPAC name of 3-methyl-1-[2-[5-[3-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]butan-1-one (CID 42880427) is 3-methyl-1-[2-[5-[3-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]butan-1-one.

What is the SMILES notation for 3-methyl-1-[2-[5-[3-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]butan-1-one?

The canonical SMILES for 3-methyl-1-[2-[5-[3-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]butan-1-one is CC(C)CC(=O)N1CCCC1c1nc2cc(-c3cccc(C(F)(F)F)c3)ccc2o1.

What is the InChIKey of 3-methyl-1-[2-[5-[3-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]butan-1-one?

The InChIKey is BFNPXJYMNSVJCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N2O2/c1-14(2)11-21(29)28-10-4-7-19(28)22-27-18-13-16(8-9-20(18)30-22)15-5-3-6-17(12-15)23(24,25)26/h3,5-6,8-9,12-14,19H,4,7,10-11H2,1-2H3.

What are the key properties of 3-methyl-1-[2-[5-[3-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]butan-1-one?

3-methyl-1-[2-[5-[3-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]butan-1-one has a molecular weight of 416.44 g/mol, XLogP of 6.22, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-1-[2-[5-[3-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]butan-1-one is sourced from PubChem (CID 42880427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).