7-fluoro-N-[[(3S)-1-[1-[2-(2,2,2-trifluoroethyl)phenyl]ethenyl]pyrrolidin-3-yl]methyl]-1,3-benzoxazol-2-amine

C22H21F4N3O — CID 70232009

About 7-fluoro-N-[[(3S)-1-[1-[2-(2,2,2-trifluoroethyl)phenyl]ethenyl]pyrrolidin-3-yl]methyl]-1,3-benzoxazol-2-amine

7-fluoro-N-[[(3S)-1-[1-[2-(2,2,2-trifluoroethyl)phenyl]ethenyl]pyrrolidin-3-yl]methyl]-1,3-benzoxazol-2-amine (PubChem CID 70232009) has the molecular formula C22H21F4N3O and a molecular weight of 419.42 g/mol. Its IUPAC name is 7-fluoro-N-[[(3S)-1-[1-[2-(2,2,2-trifluoroethyl)phenyl]ethenyl]pyrrolidin-3-yl]methyl]-1,3-benzoxazol-2-amine.

Molecular Properties

• Compound Name: 7-fluoro-N-[[(3S)-1-[1-[2-(2,2,2-trifluoroethyl)phenyl]ethenyl]pyrrolidin-3-yl]methyl]-1,3-benzoxazol-2-amine
• PubChem CID: 70232009
• Molecular Formula: C22H21F4N3O
• Molecular Weight: 419.42 g/mol
• Exact Mass: 419.16
• IUPAC Name: 7-fluoro-N-[[(3S)-1-[1-[2-(2,2,2-trifluoroethyl)phenyl]ethenyl]pyrrolidin-3-yl]methyl]-1,3-benzoxazol-2-amine
• SMILES: C=C(c1ccccc1CC(F)(F)F)N1CC[C@@H](CNc2nc3cccc(F)c3o2)C1
• InChI: InChI=1S/C22H21F4N3O/c1-14(17-6-3-2-5-16(17)11-22(24,25)26)29-10-9-15(13-29)12-27-21-28-19-8-4-7-18(23)20(19)30-21/h2-8,15H,1,9-13H2,(H,27,28)/t15-/m0/s1
• InChIKey: IPRQIVZNPFFTTR-HNNXBMFYSA-N
• XLogP: 5.48
• TPSA: 41.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	419.42
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-N-[[(3S)-1-[1-[2-(2,2,2-trifluoroethyl)phenyl]ethenyl]pyrrolidin-3-yl]methyl]-1,3-benzoxazol-2-amine?

The IUPAC name of 7-fluoro-N-[[(3S)-1-[1-[2-(2,2,2-trifluoroethyl)phenyl]ethenyl]pyrrolidin-3-yl]methyl]-1,3-benzoxazol-2-amine (CID 70232009) is 7-fluoro-N-[[(3S)-1-[1-[2-(2,2,2-trifluoroethyl)phenyl]ethenyl]pyrrolidin-3-yl]methyl]-1,3-benzoxazol-2-amine.

What is the SMILES notation for 7-fluoro-N-[[(3S)-1-[1-[2-(2,2,2-trifluoroethyl)phenyl]ethenyl]pyrrolidin-3-yl]methyl]-1,3-benzoxazol-2-amine?

The canonical SMILES for 7-fluoro-N-[[(3S)-1-[1-[2-(2,2,2-trifluoroethyl)phenyl]ethenyl]pyrrolidin-3-yl]methyl]-1,3-benzoxazol-2-amine is C=C(c1ccccc1CC(F)(F)F)N1CC[C@@H](CNc2nc3cccc(F)c3o2)C1.

What is the InChIKey of 7-fluoro-N-[[(3S)-1-[1-[2-(2,2,2-trifluoroethyl)phenyl]ethenyl]pyrrolidin-3-yl]methyl]-1,3-benzoxazol-2-amine?

The InChIKey is IPRQIVZNPFFTTR-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H21F4N3O/c1-14(17-6-3-2-5-16(17)11-22(24,25)26)29-10-9-15(13-29)12-27-21-28-19-8-4-7-18(23)20(19)30-21/h2-8,15H,1,9-13H2,(H,27,28)/t15-/m0/s1.

What are the key properties of 7-fluoro-N-[[(3S)-1-[1-[2-(2,2,2-trifluoroethyl)phenyl]ethenyl]pyrrolidin-3-yl]methyl]-1,3-benzoxazol-2-amine?

7-fluoro-N-[[(3S)-1-[1-[2-(2,2,2-trifluoroethyl)phenyl]ethenyl]pyrrolidin-3-yl]methyl]-1,3-benzoxazol-2-amine has a molecular weight of 419.42 g/mol, XLogP of 5.48, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-fluoro-N-[[(3S)-1-[1-[2-(2,2,2-trifluoroethyl)phenyl]ethenyl]pyrrolidin-3-yl]methyl]-1,3-benzoxazol-2-amine is sourced from PubChem (CID 70232009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).