2-[4-[(3E)-3-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]penta-1,3-dien-2-yl]anilino]ethanol

C25H31F3N4O — CID 89302876

About 2-[4-[(3E)-3-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]penta-1,3-dien-2-yl]anilino]ethanol

2-[4-[(3E)-3-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]penta-1,3-dien-2-yl]anilino]ethanol (PubChem CID 89302876) has the molecular formula C25H31F3N4O and a molecular weight of 460.54 g/mol. Its IUPAC name is 2-[4-[(3E)-3-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]penta-1,3-dien-2-yl]anilino]ethanol.

Molecular Properties

• Compound Name: 2-[4-[(3E)-3-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]penta-1,3-dien-2-yl]anilino]ethanol
• PubChem CID: 89302876
• Molecular Formula: C25H31F3N4O
• Molecular Weight: 460.54 g/mol
• Exact Mass: 460.24
• IUPAC Name: 2-[4-[(3E)-3-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]penta-1,3-dien-2-yl]anilino]ethanol
• SMILES: C=C(/C(=C\C)CN1CCN(c2ccc(C(F)(F)F)cn2)[C@H](C)C1)c1ccc(NCCO)cc1
• InChI: InChI=1S/C25H31F3N4O/c1-4-20(19(3)21-5-8-23(9-6-21)29-11-14-33)17-31-12-13-32(18(2)16-31)24-10-7-22(15-30-24)25(26,27)28/h4-10,15,18,29,33H,3,11-14,16-17H2,1-2H3/b20-4-/t18-/m1/s1
• InChIKey: BIEBLSLOTPOCOD-ICEWNMCNSA-N
• XLogP: 4.67
• TPSA: 51.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.54
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	2
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 2-[4-[(3E)-3-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]penta-1,3-dien-2-yl]anilino]ethanol?

The IUPAC name of 2-[4-[(3E)-3-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]penta-1,3-dien-2-yl]anilino]ethanol (CID 89302876) is 2-[4-[(3E)-3-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]penta-1,3-dien-2-yl]anilino]ethanol.

What is the SMILES notation for 2-[4-[(3E)-3-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]penta-1,3-dien-2-yl]anilino]ethanol?

The canonical SMILES for 2-[4-[(3E)-3-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]penta-1,3-dien-2-yl]anilino]ethanol is C=C(/C(=C\C)CN1CCN(c2ccc(C(F)(F)F)cn2)[C@H](C)C1)c1ccc(NCCO)cc1.

What is the InChIKey of 2-[4-[(3E)-3-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]penta-1,3-dien-2-yl]anilino]ethanol?

The InChIKey is BIEBLSLOTPOCOD-ICEWNMCNSA-N. The full InChI is InChI=1S/C25H31F3N4O/c1-4-20(19(3)21-5-8-23(9-6-21)29-11-14-33)17-31-12-13-32(18(2)16-31)24-10-7-22(15-30-24)25(26,27)28/h4-10,15,18,29,33H,3,11-14,16-17H2,1-2H3/b20-4-/t18-/m1/s1.

What are the key properties of 2-[4-[(3E)-3-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]penta-1,3-dien-2-yl]anilino]ethanol?

2-[4-[(3E)-3-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]penta-1,3-dien-2-yl]anilino]ethanol has a molecular weight of 460.54 g/mol, XLogP of 4.67, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(3E)-3-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]penta-1,3-dien-2-yl]anilino]ethanol is sourced from PubChem (CID 89302876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).