tert-butyl 4-[4-[4-[(2Z,4E)-4-(trifluoromethyl)hepta-2,4,6-trienyl]piperazin-1-yl]butanoylamino]piperidine-1-carboxylate

C26H41F3N4O3 — CID 90377253

About tert-butyl 4-[4-[4-[(2Z,4E)-4-(trifluoromethyl)hepta-2,4,6-trienyl]piperazin-1-yl]butanoylamino]piperidine-1-carboxylate

tert-butyl 4-[4-[4-[(2Z,4E)-4-(trifluoromethyl)hepta-2,4,6-trienyl]piperazin-1-yl]butanoylamino]piperidine-1-carboxylate (PubChem CID 90377253) has the molecular formula C26H41F3N4O3 and a molecular weight of 514.63 g/mol. Its IUPAC name is tert-butyl 4-[4-[4-[(2Z,4E)-4-(trifluoromethyl)hepta-2,4,6-trienyl]piperazin-1-yl]butanoylamino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[4-[(2Z,4E)-4-(trifluoromethyl)hepta-2,4,6-trienyl]piperazin-1-yl]butanoylamino]piperidine-1-carboxylate
• PubChem CID: 90377253
• Molecular Formula: C26H41F3N4O3
• Molecular Weight: 514.63 g/mol
• Exact Mass: 514.31
• IUPAC Name: tert-butyl 4-[4-[4-[(2Z,4E)-4-(trifluoromethyl)hepta-2,4,6-trienyl]piperazin-1-yl]butanoylamino]piperidine-1-carboxylate
• SMILES: C=C/C=C(\C=C/CN1CCN(CCCC(=O)NC2CCN(C(=O)OC(C)(C)C)CC2)CC1)C(F)(F)F
• InChI: InChI=1S/C26H41F3N4O3/c1-5-8-21(26(27,28)29)9-6-13-31-17-19-32(20-18-31)14-7-10-23(34)30-22-11-15-33(16-12-22)24(35)36-25(2,3)4/h5-6,8-9,22H,1,7,10-20H2,2-4H3,(H,30,34)/b9-6-,21-8+
• InChIKey: DNTYPDFGDWWMMH-QELPPBFVSA-N
• XLogP: 4.13
• TPSA: 65.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.63
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[4-[(2Z,4E)-4-(trifluoromethyl)hepta-2,4,6-trienyl]piperazin-1-yl]butanoylamino]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-[4-[(2Z,4E)-4-(trifluoromethyl)hepta-2,4,6-trienyl]piperazin-1-yl]butanoylamino]piperidine-1-carboxylate (CID 90377253) is tert-butyl 4-[4-[4-[(2Z,4E)-4-(trifluoromethyl)hepta-2,4,6-trienyl]piperazin-1-yl]butanoylamino]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-[4-[(2Z,4E)-4-(trifluoromethyl)hepta-2,4,6-trienyl]piperazin-1-yl]butanoylamino]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-[4-[(2Z,4E)-4-(trifluoromethyl)hepta-2,4,6-trienyl]piperazin-1-yl]butanoylamino]piperidine-1-carboxylate is C=C/C=C(\C=C/CN1CCN(CCCC(=O)NC2CCN(C(=O)OC(C)(C)C)CC2)CC1)C(F)(F)F.

What is the InChIKey of tert-butyl 4-[4-[4-[(2Z,4E)-4-(trifluoromethyl)hepta-2,4,6-trienyl]piperazin-1-yl]butanoylamino]piperidine-1-carboxylate?

The InChIKey is DNTYPDFGDWWMMH-QELPPBFVSA-N. The full InChI is InChI=1S/C26H41F3N4O3/c1-5-8-21(26(27,28)29)9-6-13-31-17-19-32(20-18-31)14-7-10-23(34)30-22-11-15-33(16-12-22)24(35)36-25(2,3)4/h5-6,8-9,22H,1,7,10-20H2,2-4H3,(H,30,34)/b9-6-,21-8+.

What are the key properties of tert-butyl 4-[4-[4-[(2Z,4E)-4-(trifluoromethyl)hepta-2,4,6-trienyl]piperazin-1-yl]butanoylamino]piperidine-1-carboxylate?

tert-butyl 4-[4-[4-[(2Z,4E)-4-(trifluoromethyl)hepta-2,4,6-trienyl]piperazin-1-yl]butanoylamino]piperidine-1-carboxylate has a molecular weight of 514.63 g/mol, XLogP of 4.13, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[4-[(2Z,4E)-4-(trifluoromethyl)hepta-2,4,6-trienyl]piperazin-1-yl]butanoylamino]piperidine-1-carboxylate is sourced from PubChem (CID 90377253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).