thiophen-2-yl-[(2S)-2-[5-[3-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]methanone

C23H17F3N2O2S — CID 93015395

About thiophen-2-yl-[(2S)-2-[5-[3-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]methanone

thiophen-2-yl-[(2S)-2-[5-[3-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]methanone (PubChem CID 93015395) has the molecular formula C23H17F3N2O2S and a molecular weight of 442.46 g/mol. Its IUPAC name is thiophen-2-yl-[(2S)-2-[5-[3-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]methanone.

Molecular Properties

• Compound Name: thiophen-2-yl-[(2S)-2-[5-[3-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]methanone
• PubChem CID: 93015395
• Molecular Formula: C23H17F3N2O2S
• Molecular Weight: 442.46 g/mol
• Exact Mass: 442.10
• IUPAC Name: thiophen-2-yl-[(2S)-2-[5-[3-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]methanone
• SMILES: O=C(c1cccs1)N1CCC[C@H]1c1nc2cc(-c3cccc(C(F)(F)F)c3)ccc2o1
• InChI: InChI=1S/C23H17F3N2O2S/c24-23(25,26)16-5-1-4-14(12-16)15-8-9-19-17(13-15)27-21(30-19)18-6-2-10-28(18)22(29)20-7-3-11-31-20/h1,3-5,7-9,11-13,18H,2,6,10H2/t18-/m0/s1
• InChIKey: FQOKOKWJJAOTDV-SFHVURJKSA-N
• XLogP: 6.55
• TPSA: 46.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.46
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of thiophen-2-yl-[(2S)-2-[5-[3-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]methanone?

The IUPAC name of thiophen-2-yl-[(2S)-2-[5-[3-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]methanone (CID 93015395) is thiophen-2-yl-[(2S)-2-[5-[3-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]methanone.

What is the SMILES notation for thiophen-2-yl-[(2S)-2-[5-[3-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]methanone?

The canonical SMILES for thiophen-2-yl-[(2S)-2-[5-[3-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]methanone is O=C(c1cccs1)N1CCC[C@H]1c1nc2cc(-c3cccc(C(F)(F)F)c3)ccc2o1.

What is the InChIKey of thiophen-2-yl-[(2S)-2-[5-[3-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]methanone?

The InChIKey is FQOKOKWJJAOTDV-SFHVURJKSA-N. The full InChI is InChI=1S/C23H17F3N2O2S/c24-23(25,26)16-5-1-4-14(12-16)15-8-9-19-17(13-15)27-21(30-19)18-6-2-10-28(18)22(29)20-7-3-11-31-20/h1,3-5,7-9,11-13,18H,2,6,10H2/t18-/m0/s1.

What are the key properties of thiophen-2-yl-[(2S)-2-[5-[3-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]methanone?

thiophen-2-yl-[(2S)-2-[5-[3-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]methanone has a molecular weight of 442.46 g/mol, XLogP of 6.55, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for thiophen-2-yl-[(2S)-2-[5-[3-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 93015395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).