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

C25H30Cl2F3N5O — CID 25074049

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

N-[[3-[1-[(3Z)-4,5-dichloropenta-1,3-dien-2-yl]cyclopropyl]-1,2,4-oxadiazol-5-yl]methyl]-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanamine (PubChem CID 25074049) has the molecular formula C25H30Cl2F3N5O and a molecular weight of 544.45 g/mol. Its IUPAC name is N-[[3-[1-[(3Z)-4,5-dichloropenta-1,3-dien-2-yl]cyclopropyl]-1,2,4-oxadiazol-5-yl]methyl]-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanamine.

Molecular Properties

• Compound Name: N-[[3-[1-[(3Z)-4,5-dichloropenta-1,3-dien-2-yl]cyclopropyl]-1,2,4-oxadiazol-5-yl]methyl]-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanamine
• PubChem CID: 25074049
• Molecular Formula: C25H30Cl2F3N5O
• Molecular Weight: 544.45 g/mol
• Exact Mass: 543.18
• IUPAC Name: N-[[3-[1-[(3Z)-4,5-dichloropenta-1,3-dien-2-yl]cyclopropyl]-1,2,4-oxadiazol-5-yl]methyl]-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanamine
• SMILES: C=C(/C=C(\Cl)CCl)C1(c2noc(CNCCN3CCN(Cc4cccc(C(F)(F)F)c4)CC3)n2)CC1
• InChI: InChI=1S/C25H30Cl2F3N5O/c1-18(13-21(27)15-26)24(5-6-24)23-32-22(36-33-23)16-31-7-8-34-9-11-35(12-10-34)17-19-3-2-4-20(14-19)25(28,29)30/h2-4,13-14,31H,1,5-12,15-17H2/b21-13-
• InChIKey: NMMCXGOWKDJTJX-BKUYFWCQSA-N
• XLogP: 4.95
• TPSA: 57.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.45
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[[3-[1-[(3Z)-4,5-dichloropenta-1,3-dien-2-yl]cyclopropyl]-1,2,4-oxadiazol-5-yl]methyl]-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanamine (CID 25074049) is N-[[3-[1-[(3Z)-4,5-dichloropenta-1,3-dien-2-yl]cyclopropyl]-1,2,4-oxadiazol-5-yl]methyl]-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanamine.

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

The canonical SMILES for N-[[3-[1-[(3Z)-4,5-dichloropenta-1,3-dien-2-yl]cyclopropyl]-1,2,4-oxadiazol-5-yl]methyl]-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanamine is C=C(/C=C(\Cl)CCl)C1(c2noc(CNCCN3CCN(Cc4cccc(C(F)(F)F)c4)CC3)n2)CC1.

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

The InChIKey is NMMCXGOWKDJTJX-BKUYFWCQSA-N. The full InChI is InChI=1S/C25H30Cl2F3N5O/c1-18(13-21(27)15-26)24(5-6-24)23-32-22(36-33-23)16-31-7-8-34-9-11-35(12-10-34)17-19-3-2-4-20(14-19)25(28,29)30/h2-4,13-14,31H,1,5-12,15-17H2/b21-13-.

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

N-[[3-[1-[(3Z)-4,5-dichloropenta-1,3-dien-2-yl]cyclopropyl]-1,2,4-oxadiazol-5-yl]methyl]-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanamine has a molecular weight of 544.45 g/mol, XLogP of 4.95, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[1-[(3Z)-4,5-dichloropenta-1,3-dien-2-yl]cyclopropyl]-1,2,4-oxadiazol-5-yl]methyl]-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanamine is sourced from PubChem (CID 25074049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).