3-amino-1-[2-[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one

C20H23F3N4O2 — CID 69255376

About 3-amino-1-[2-[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one

3-amino-1-[2-[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one (PubChem CID 69255376) has the molecular formula C20H23F3N4O2 and a molecular weight of 408.42 g/mol. Its IUPAC name is 3-amino-1-[2-[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one.

Molecular Properties

• Compound Name: 3-amino-1-[2-[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
• PubChem CID: 69255376
• Molecular Formula: C20H23F3N4O2
• Molecular Weight: 408.42 g/mol
• Exact Mass: 408.18
• IUPAC Name: 3-amino-1-[2-[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
• SMILES: NC(CC(=O)N1CCCC1c1nc(CC2CC2)no1)Cc1cc(F)c(F)cc1F
• InChI: InChI=1S/C20H23F3N4O2/c21-14-10-16(23)15(22)8-12(14)7-13(24)9-19(28)27-5-1-2-17(27)20-25-18(26-29-20)6-11-3-4-11/h8,10-11,13,17H,1-7,9,24H2
• InChIKey: LCIPSMFLXUMDMO-UHFFFAOYSA-N
• XLogP: 3.06
• TPSA: 85.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	408.42
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[2-[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?

The IUPAC name of 3-amino-1-[2-[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one (CID 69255376) is 3-amino-1-[2-[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one.

What is the SMILES notation for 3-amino-1-[2-[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?

The canonical SMILES for 3-amino-1-[2-[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one is NC(CC(=O)N1CCCC1c1nc(CC2CC2)no1)Cc1cc(F)c(F)cc1F.

What is the InChIKey of 3-amino-1-[2-[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?

The InChIKey is LCIPSMFLXUMDMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N4O2/c21-14-10-16(23)15(22)8-12(14)7-13(24)9-19(28)27-5-1-2-17(27)20-25-18(26-29-20)6-11-3-4-11/h8,10-11,13,17H,1-7,9,24H2.

What are the key properties of 3-amino-1-[2-[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?

3-amino-1-[2-[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one has a molecular weight of 408.42 g/mol, XLogP of 3.06, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-1-[2-[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one is sourced from PubChem (CID 69255376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).