1-[(2S,4S)-4-[(benzylamino)methyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidin-2-yl]-2-[4-(4-fluorophenoxy)phenyl]ethanone

C30H30FN5O3 — CID 58522940

About 1-[(2S,4S)-4-[(benzylamino)methyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidin-2-yl]-2-[4-(4-fluorophenoxy)phenyl]ethanone

1-[(2S,4S)-4-[(benzylamino)methyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidin-2-yl]-2-[4-(4-fluorophenoxy)phenyl]ethanone (PubChem CID 58522940) has the molecular formula C30H30FN5O3 and a molecular weight of 527.60 g/mol. Its IUPAC name is 1-[(2S,4S)-4-[(benzylamino)methyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidin-2-yl]-2-[4-(4-fluorophenoxy)phenyl]ethanone.

Molecular Properties

• Compound Name: 1-[(2S,4S)-4-[(benzylamino)methyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidin-2-yl]-2-[4-(4-fluorophenoxy)phenyl]ethanone
• PubChem CID: 58522940
• Molecular Formula: C30H30FN5O3
• Molecular Weight: 527.60 g/mol
• Exact Mass: 527.23
• IUPAC Name: 1-[(2S,4S)-4-[(benzylamino)methyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidin-2-yl]-2-[4-(4-fluorophenoxy)phenyl]ethanone
• SMILES: O=C(Cc1ccc(Oc2ccc(F)cc2)cc1)[C@@H]1C[C@@H](CNCc2ccccc2)CN1C(=O)Cn1cncn1
• InChI: InChI=1S/C30H30FN5O3/c31-25-8-12-27(13-9-25)39-26-10-6-22(7-11-26)15-29(37)28-14-24(17-32-16-23-4-2-1-3-5-23)18-36(28)30(38)19-35-21-33-20-34-35/h1-13,20-21,24,28,32H,14-19H2/t24-,28-/m0/s1
• InChIKey: FGMKQMBCKQAEQZ-CUBQBAPOSA-N
• XLogP: 4.03
• TPSA: 89.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.60
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4S)-4-[(benzylamino)methyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidin-2-yl]-2-[4-(4-fluorophenoxy)phenyl]ethanone?

The IUPAC name of 1-[(2S,4S)-4-[(benzylamino)methyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidin-2-yl]-2-[4-(4-fluorophenoxy)phenyl]ethanone (CID 58522940) is 1-[(2S,4S)-4-[(benzylamino)methyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidin-2-yl]-2-[4-(4-fluorophenoxy)phenyl]ethanone.

What is the SMILES notation for 1-[(2S,4S)-4-[(benzylamino)methyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidin-2-yl]-2-[4-(4-fluorophenoxy)phenyl]ethanone?

The canonical SMILES for 1-[(2S,4S)-4-[(benzylamino)methyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidin-2-yl]-2-[4-(4-fluorophenoxy)phenyl]ethanone is O=C(Cc1ccc(Oc2ccc(F)cc2)cc1)[C@@H]1C[C@@H](CNCc2ccccc2)CN1C(=O)Cn1cncn1.

What is the InChIKey of 1-[(2S,4S)-4-[(benzylamino)methyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidin-2-yl]-2-[4-(4-fluorophenoxy)phenyl]ethanone?

The InChIKey is FGMKQMBCKQAEQZ-CUBQBAPOSA-N. The full InChI is InChI=1S/C30H30FN5O3/c31-25-8-12-27(13-9-25)39-26-10-6-22(7-11-26)15-29(37)28-14-24(17-32-16-23-4-2-1-3-5-23)18-36(28)30(38)19-35-21-33-20-34-35/h1-13,20-21,24,28,32H,14-19H2/t24-,28-/m0/s1.

What are the key properties of 1-[(2S,4S)-4-[(benzylamino)methyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidin-2-yl]-2-[4-(4-fluorophenoxy)phenyl]ethanone?

1-[(2S,4S)-4-[(benzylamino)methyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidin-2-yl]-2-[4-(4-fluorophenoxy)phenyl]ethanone has a molecular weight of 527.60 g/mol, XLogP of 4.03, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S,4S)-4-[(benzylamino)methyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidin-2-yl]-2-[4-(4-fluorophenoxy)phenyl]ethanone is sourced from PubChem (CID 58522940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).