3-(4,4-difluoropiperidin-1-yl)-1-[(E)-2-(4-fluorophenyl)-1-(4-methylcyclohexa-2,4-dien-1-yl)prop-1-enyl]-2-methylidenepyrazine

C26H28F3N3 — CID 139506369

About 3-(4,4-difluoropiperidin-1-yl)-1-[(E)-2-(4-fluorophenyl)-1-(4-methylcyclohexa-2,4-dien-1-yl)prop-1-enyl]-2-methylidenepyrazine

3-(4,4-difluoropiperidin-1-yl)-1-[(E)-2-(4-fluorophenyl)-1-(4-methylcyclohexa-2,4-dien-1-yl)prop-1-enyl]-2-methylidenepyrazine (PubChem CID 139506369) has the molecular formula C26H28F3N3 and a molecular weight of 439.53 g/mol. Its IUPAC name is 3-(4,4-difluoropiperidin-1-yl)-1-[(E)-2-(4-fluorophenyl)-1-(4-methylcyclohexa-2,4-dien-1-yl)prop-1-enyl]-2-methylidenepyrazine.

Molecular Properties

• Compound Name: 3-(4,4-difluoropiperidin-1-yl)-1-[(E)-2-(4-fluorophenyl)-1-(4-methylcyclohexa-2,4-dien-1-yl)prop-1-enyl]-2-methylidenepyrazine
• PubChem CID: 139506369
• Molecular Formula: C26H28F3N3
• Molecular Weight: 439.53 g/mol
• Exact Mass: 439.22
• IUPAC Name: 3-(4,4-difluoropiperidin-1-yl)-1-[(E)-2-(4-fluorophenyl)-1-(4-methylcyclohexa-2,4-dien-1-yl)prop-1-enyl]-2-methylidenepyrazine
• SMILES: C=C1C(N2CCC(F)(F)CC2)=NC=CN1/C(=C(\C)c1ccc(F)cc1)C1C=CC(C)=CC1
• InChI: InChI=1S/C26H28F3N3/c1-18-4-6-22(7-5-18)24(19(2)21-8-10-23(27)11-9-21)32-17-14-30-25(20(32)3)31-15-12-26(28,29)13-16-31/h4-6,8-11,14,17,22H,3,7,12-13,15-16H2,1-2H3/b24-19+
• InChIKey: HKCRCBZQTACHBX-LYBHJNIJSA-N
• XLogP: 6.51
• TPSA: 18.84 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.53
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-(4,4-difluoropiperidin-1-yl)-1-[(E)-2-(4-fluorophenyl)-1-(4-methylcyclohexa-2,4-dien-1-yl)prop-1-enyl]-2-methylidenepyrazine?

The IUPAC name of 3-(4,4-difluoropiperidin-1-yl)-1-[(E)-2-(4-fluorophenyl)-1-(4-methylcyclohexa-2,4-dien-1-yl)prop-1-enyl]-2-methylidenepyrazine (CID 139506369) is 3-(4,4-difluoropiperidin-1-yl)-1-[(E)-2-(4-fluorophenyl)-1-(4-methylcyclohexa-2,4-dien-1-yl)prop-1-enyl]-2-methylidenepyrazine.

What is the SMILES notation for 3-(4,4-difluoropiperidin-1-yl)-1-[(E)-2-(4-fluorophenyl)-1-(4-methylcyclohexa-2,4-dien-1-yl)prop-1-enyl]-2-methylidenepyrazine?

The canonical SMILES for 3-(4,4-difluoropiperidin-1-yl)-1-[(E)-2-(4-fluorophenyl)-1-(4-methylcyclohexa-2,4-dien-1-yl)prop-1-enyl]-2-methylidenepyrazine is C=C1C(N2CCC(F)(F)CC2)=NC=CN1/C(=C(\C)c1ccc(F)cc1)C1C=CC(C)=CC1.

What is the InChIKey of 3-(4,4-difluoropiperidin-1-yl)-1-[(E)-2-(4-fluorophenyl)-1-(4-methylcyclohexa-2,4-dien-1-yl)prop-1-enyl]-2-methylidenepyrazine?

The InChIKey is HKCRCBZQTACHBX-LYBHJNIJSA-N. The full InChI is InChI=1S/C26H28F3N3/c1-18-4-6-22(7-5-18)24(19(2)21-8-10-23(27)11-9-21)32-17-14-30-25(20(32)3)31-15-12-26(28,29)13-16-31/h4-6,8-11,14,17,22H,3,7,12-13,15-16H2,1-2H3/b24-19+.

What are the key properties of 3-(4,4-difluoropiperidin-1-yl)-1-[(E)-2-(4-fluorophenyl)-1-(4-methylcyclohexa-2,4-dien-1-yl)prop-1-enyl]-2-methylidenepyrazine?

3-(4,4-difluoropiperidin-1-yl)-1-[(E)-2-(4-fluorophenyl)-1-(4-methylcyclohexa-2,4-dien-1-yl)prop-1-enyl]-2-methylidenepyrazine has a molecular weight of 439.53 g/mol, XLogP of 6.51, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4,4-difluoropiperidin-1-yl)-1-[(E)-2-(4-fluorophenyl)-1-(4-methylcyclohexa-2,4-dien-1-yl)prop-1-enyl]-2-methylidenepyrazine is sourced from PubChem (CID 139506369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).