1-[3-[1-(4,5-dichloropenta-1,3-dien-2-yl)cyclopropyl]-1,2,4-oxadiazol-5-yl]-3-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propan-2-amine

C25H30Cl2F3N5O — CID 173148901

About 1-[3-[1-(4,5-dichloropenta-1,3-dien-2-yl)cyclopropyl]-1,2,4-oxadiazol-5-yl]-3-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propan-2-amine

1-[3-[1-(4,5-dichloropenta-1,3-dien-2-yl)cyclopropyl]-1,2,4-oxadiazol-5-yl]-3-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propan-2-amine (PubChem CID 173148901) has the molecular formula C25H30Cl2F3N5O and a molecular weight of 544.45 g/mol. Its IUPAC name is 1-[3-[1-(4,5-dichloropenta-1,3-dien-2-yl)cyclopropyl]-1,2,4-oxadiazol-5-yl]-3-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propan-2-amine.

Molecular Properties

• Compound Name: 1-[3-[1-(4,5-dichloropenta-1,3-dien-2-yl)cyclopropyl]-1,2,4-oxadiazol-5-yl]-3-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propan-2-amine
• PubChem CID: 173148901
• Molecular Formula: C25H30Cl2F3N5O
• Molecular Weight: 544.45 g/mol
• Exact Mass: 543.18
• IUPAC Name: 1-[3-[1-(4,5-dichloropenta-1,3-dien-2-yl)cyclopropyl]-1,2,4-oxadiazol-5-yl]-3-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propan-2-amine
• SMILES: C=C(C=C(Cl)CCl)C1(c2noc(CC(N)CN3CCN(Cc4cccc(C(F)(F)F)c4)CC3)n2)CC1
• InChI: InChI=1S/C25H30Cl2F3N5O/c1-17(11-20(27)14-26)24(5-6-24)23-32-22(36-33-23)13-21(31)16-35-9-7-34(8-10-35)15-18-3-2-4-19(12-18)25(28,29)30/h2-4,11-12,21H,1,5-10,13-16,31H2
• InChIKey: NOFZIZXQVYDWBK-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 71.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.45
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[1-(4,5-dichloropenta-1,3-dien-2-yl)cyclopropyl]-1,2,4-oxadiazol-5-yl]-3-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propan-2-amine?

The IUPAC name of 1-[3-[1-(4,5-dichloropenta-1,3-dien-2-yl)cyclopropyl]-1,2,4-oxadiazol-5-yl]-3-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propan-2-amine (CID 173148901) is 1-[3-[1-(4,5-dichloropenta-1,3-dien-2-yl)cyclopropyl]-1,2,4-oxadiazol-5-yl]-3-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propan-2-amine.

What is the SMILES notation for 1-[3-[1-(4,5-dichloropenta-1,3-dien-2-yl)cyclopropyl]-1,2,4-oxadiazol-5-yl]-3-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propan-2-amine?

The canonical SMILES for 1-[3-[1-(4,5-dichloropenta-1,3-dien-2-yl)cyclopropyl]-1,2,4-oxadiazol-5-yl]-3-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propan-2-amine is C=C(C=C(Cl)CCl)C1(c2noc(CC(N)CN3CCN(Cc4cccc(C(F)(F)F)c4)CC3)n2)CC1.

What is the InChIKey of 1-[3-[1-(4,5-dichloropenta-1,3-dien-2-yl)cyclopropyl]-1,2,4-oxadiazol-5-yl]-3-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propan-2-amine?

The InChIKey is NOFZIZXQVYDWBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30Cl2F3N5O/c1-17(11-20(27)14-26)24(5-6-24)23-32-22(36-33-23)13-21(31)16-35-9-7-34(8-10-35)15-18-3-2-4-19(12-18)25(28,29)30/h2-4,11-12,21H,1,5-10,13-16,31H2.

What are the key properties of 1-[3-[1-(4,5-dichloropenta-1,3-dien-2-yl)cyclopropyl]-1,2,4-oxadiazol-5-yl]-3-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propan-2-amine?

1-[3-[1-(4,5-dichloropenta-1,3-dien-2-yl)cyclopropyl]-1,2,4-oxadiazol-5-yl]-3-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propan-2-amine has a molecular weight of 544.45 g/mol, XLogP of 4.73, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[1-(4,5-dichloropenta-1,3-dien-2-yl)cyclopropyl]-1,2,4-oxadiazol-5-yl]-3-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propan-2-amine is sourced from PubChem (CID 173148901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).