(1S)-1-[(3S)-1-benzylpyrrolidin-3-yl]-N-[(1S)-1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]ethanamine

C24H27F3N4O — CID 124845138

About (1S)-1-[(3S)-1-benzylpyrrolidin-3-yl]-N-[(1S)-1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]ethanamine

(1S)-1-[(3S)-1-benzylpyrrolidin-3-yl]-N-[(1S)-1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]ethanamine (PubChem CID 124845138) has the molecular formula C24H27F3N4O and a molecular weight of 444.50 g/mol. Its IUPAC name is (1S)-1-[(3S)-1-benzylpyrrolidin-3-yl]-N-[(1S)-1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]ethanamine.

Molecular Properties

• Compound Name: (1S)-1-[(3S)-1-benzylpyrrolidin-3-yl]-N-[(1S)-1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]ethanamine
• PubChem CID: 124845138
• Molecular Formula: C24H27F3N4O
• Molecular Weight: 444.50 g/mol
• Exact Mass: 444.21
• IUPAC Name: (1S)-1-[(3S)-1-benzylpyrrolidin-3-yl]-N-[(1S)-1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]ethanamine
• SMILES: C[C@H](N[C@@H](C)[C@H]1CCN(Cc2ccccc2)C1)c1nc(-c2cccc(C(F)(F)F)c2)no1
• InChI: InChI=1S/C24H27F3N4O/c1-16(20-11-12-31(15-20)14-18-7-4-3-5-8-18)28-17(2)23-29-22(30-32-23)19-9-6-10-21(13-19)24(25,26)27/h3-10,13,16-17,20,28H,11-12,14-15H2,1-2H3/t16-,17-,20-/m0/s1
• InChIKey: DPHYODNXHRBPLX-ZWOKBUDYSA-N
• XLogP: 5.32
• TPSA: 54.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.50
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(3S)-1-benzylpyrrolidin-3-yl]-N-[(1S)-1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]ethanamine?

The IUPAC name of (1S)-1-[(3S)-1-benzylpyrrolidin-3-yl]-N-[(1S)-1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]ethanamine (CID 124845138) is (1S)-1-[(3S)-1-benzylpyrrolidin-3-yl]-N-[(1S)-1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]ethanamine.

What is the SMILES notation for (1S)-1-[(3S)-1-benzylpyrrolidin-3-yl]-N-[(1S)-1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]ethanamine?

The canonical SMILES for (1S)-1-[(3S)-1-benzylpyrrolidin-3-yl]-N-[(1S)-1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]ethanamine is C[C@H](N[C@@H](C)[C@H]1CCN(Cc2ccccc2)C1)c1nc(-c2cccc(C(F)(F)F)c2)no1.

What is the InChIKey of (1S)-1-[(3S)-1-benzylpyrrolidin-3-yl]-N-[(1S)-1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]ethanamine?

The InChIKey is DPHYODNXHRBPLX-ZWOKBUDYSA-N. The full InChI is InChI=1S/C24H27F3N4O/c1-16(20-11-12-31(15-20)14-18-7-4-3-5-8-18)28-17(2)23-29-22(30-32-23)19-9-6-10-21(13-19)24(25,26)27/h3-10,13,16-17,20,28H,11-12,14-15H2,1-2H3/t16-,17-,20-/m0/s1.

What are the key properties of (1S)-1-[(3S)-1-benzylpyrrolidin-3-yl]-N-[(1S)-1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]ethanamine?

(1S)-1-[(3S)-1-benzylpyrrolidin-3-yl]-N-[(1S)-1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]ethanamine has a molecular weight of 444.50 g/mol, XLogP of 5.32, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-1-[(3S)-1-benzylpyrrolidin-3-yl]-N-[(1S)-1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]ethanamine is sourced from PubChem (CID 124845138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).