N-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[1-[3-(trifluoromethyl)phenyl]ethyl]cyclopropanamine

C21H19F3N4O3 — CID 60568288

About N-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[1-[3-(trifluoromethyl)phenyl]ethyl]cyclopropanamine

N-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[1-[3-(trifluoromethyl)phenyl]ethyl]cyclopropanamine (PubChem CID 60568288) has the molecular formula C21H19F3N4O3 and a molecular weight of 432.40 g/mol. Its IUPAC name is N-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[1-[3-(trifluoromethyl)phenyl]ethyl]cyclopropanamine.

Molecular Properties

• Compound Name: N-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[1-[3-(trifluoromethyl)phenyl]ethyl]cyclopropanamine
• PubChem CID: 60568288
• Molecular Formula: C21H19F3N4O3
• Molecular Weight: 432.40 g/mol
• Exact Mass: 432.14
• IUPAC Name: N-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[1-[3-(trifluoromethyl)phenyl]ethyl]cyclopropanamine
• SMILES: CC(c1cccc(C(F)(F)F)c1)N(Cc1nc(-c2ccc([N+](=O)[O-])cc2)no1)C1CC1
• InChI: InChI=1S/C21H19F3N4O3/c1-13(15-3-2-4-16(11-15)21(22,23)24)27(17-9-10-17)12-19-25-20(26-31-19)14-5-7-18(8-6-14)28(29)30/h2-8,11,13,17H,9-10,12H2,1H3
• InChIKey: QBQGUNVPNTVAFZ-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 85.30 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.40
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[1-[3-(trifluoromethyl)phenyl]ethyl]cyclopropanamine (CID 60568288) is N-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[1-[3-(trifluoromethyl)phenyl]ethyl]cyclopropanamine.

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

The canonical SMILES for N-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[1-[3-(trifluoromethyl)phenyl]ethyl]cyclopropanamine is CC(c1cccc(C(F)(F)F)c1)N(Cc1nc(-c2ccc([N+](=O)[O-])cc2)no1)C1CC1.

What is the InChIKey of N-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[1-[3-(trifluoromethyl)phenyl]ethyl]cyclopropanamine?

The InChIKey is QBQGUNVPNTVAFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O3/c1-13(15-3-2-4-16(11-15)21(22,23)24)27(17-9-10-17)12-19-25-20(26-31-19)14-5-7-18(8-6-14)28(29)30/h2-8,11,13,17H,9-10,12H2,1H3.

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

N-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[1-[3-(trifluoromethyl)phenyl]ethyl]cyclopropanamine has a molecular weight of 432.40 g/mol, XLogP of 5.39, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[1-[3-(trifluoromethyl)phenyl]ethyl]cyclopropanamine is sourced from PubChem (CID 60568288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).