2-(4-phenoxyphenyl)-8-[1-[(E)-4,4,4-trifluoro-1-hydroxybut-2-enyl]piperidin-4-yl]-5,6,7,8-tetrahydroimidazo[1,2-b]pyridazine-3-carboxamide

C28H30F3N5O3 — CID 167270276

About 2-(4-phenoxyphenyl)-8-[1-[(E)-4,4,4-trifluoro-1-hydroxybut-2-enyl]piperidin-4-yl]-5,6,7,8-tetrahydroimidazo[1,2-b]pyridazine-3-carboxamide

2-(4-phenoxyphenyl)-8-[1-[(E)-4,4,4-trifluoro-1-hydroxybut-2-enyl]piperidin-4-yl]-5,6,7,8-tetrahydroimidazo[1,2-b]pyridazine-3-carboxamide (PubChem CID 167270276) has the molecular formula C28H30F3N5O3 and a molecular weight of 541.57 g/mol. Its IUPAC name is 2-(4-phenoxyphenyl)-8-[1-[(E)-4,4,4-trifluoro-1-hydroxybut-2-enyl]piperidin-4-yl]-5,6,7,8-tetrahydroimidazo[1,2-b]pyridazine-3-carboxamide.

Molecular Properties

• Compound Name: 2-(4-phenoxyphenyl)-8-[1-[(E)-4,4,4-trifluoro-1-hydroxybut-2-enyl]piperidin-4-yl]-5,6,7,8-tetrahydroimidazo[1,2-b]pyridazine-3-carboxamide
• PubChem CID: 167270276
• Molecular Formula: C28H30F3N5O3
• Molecular Weight: 541.57 g/mol
• Exact Mass: 541.23
• IUPAC Name: 2-(4-phenoxyphenyl)-8-[1-[(E)-4,4,4-trifluoro-1-hydroxybut-2-enyl]piperidin-4-yl]-5,6,7,8-tetrahydroimidazo[1,2-b]pyridazine-3-carboxamide
• SMILES: NC(=O)c1c(-c2ccc(Oc3ccccc3)cc2)nc2n1NCCC2C1CCN(C(O)/C=C/C(F)(F)F)CC1
• InChI: InChI=1S/C28H30F3N5O3/c29-28(30,31)14-10-23(37)35-16-12-18(13-17-35)22-11-15-33-36-25(26(32)38)24(34-27(22)36)19-6-8-21(9-7-19)39-20-4-2-1-3-5-20/h1-10,14,18,22-23,33,37H,11-13,15-17H2,(H2,32,38)/b14-10+
• InChIKey: MUKJVXZDNZVUOZ-GXDHUFHOSA-N
• XLogP: 4.62
• TPSA: 105.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.57
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(4-phenoxyphenyl)-8-[1-[(E)-4,4,4-trifluoro-1-hydroxybut-2-enyl]piperidin-4-yl]-5,6,7,8-tetrahydroimidazo[1,2-b]pyridazine-3-carboxamide?

The IUPAC name of 2-(4-phenoxyphenyl)-8-[1-[(E)-4,4,4-trifluoro-1-hydroxybut-2-enyl]piperidin-4-yl]-5,6,7,8-tetrahydroimidazo[1,2-b]pyridazine-3-carboxamide (CID 167270276) is 2-(4-phenoxyphenyl)-8-[1-[(E)-4,4,4-trifluoro-1-hydroxybut-2-enyl]piperidin-4-yl]-5,6,7,8-tetrahydroimidazo[1,2-b]pyridazine-3-carboxamide.

What is the SMILES notation for 2-(4-phenoxyphenyl)-8-[1-[(E)-4,4,4-trifluoro-1-hydroxybut-2-enyl]piperidin-4-yl]-5,6,7,8-tetrahydroimidazo[1,2-b]pyridazine-3-carboxamide?

The canonical SMILES for 2-(4-phenoxyphenyl)-8-[1-[(E)-4,4,4-trifluoro-1-hydroxybut-2-enyl]piperidin-4-yl]-5,6,7,8-tetrahydroimidazo[1,2-b]pyridazine-3-carboxamide is NC(=O)c1c(-c2ccc(Oc3ccccc3)cc2)nc2n1NCCC2C1CCN(C(O)/C=C/C(F)(F)F)CC1.

What is the InChIKey of 2-(4-phenoxyphenyl)-8-[1-[(E)-4,4,4-trifluoro-1-hydroxybut-2-enyl]piperidin-4-yl]-5,6,7,8-tetrahydroimidazo[1,2-b]pyridazine-3-carboxamide?

The InChIKey is MUKJVXZDNZVUOZ-GXDHUFHOSA-N. The full InChI is InChI=1S/C28H30F3N5O3/c29-28(30,31)14-10-23(37)35-16-12-18(13-17-35)22-11-15-33-36-25(26(32)38)24(34-27(22)36)19-6-8-21(9-7-19)39-20-4-2-1-3-5-20/h1-10,14,18,22-23,33,37H,11-13,15-17H2,(H2,32,38)/b14-10+.

What are the key properties of 2-(4-phenoxyphenyl)-8-[1-[(E)-4,4,4-trifluoro-1-hydroxybut-2-enyl]piperidin-4-yl]-5,6,7,8-tetrahydroimidazo[1,2-b]pyridazine-3-carboxamide?

2-(4-phenoxyphenyl)-8-[1-[(E)-4,4,4-trifluoro-1-hydroxybut-2-enyl]piperidin-4-yl]-5,6,7,8-tetrahydroimidazo[1,2-b]pyridazine-3-carboxamide has a molecular weight of 541.57 g/mol, XLogP of 4.62, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-phenoxyphenyl)-8-[1-[(E)-4,4,4-trifluoro-1-hydroxybut-2-enyl]piperidin-4-yl]-5,6,7,8-tetrahydroimidazo[1,2-b]pyridazine-3-carboxamide is sourced from PubChem (CID 167270276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).