2-(oxan-2-ylamino)-5-[(Z)-4,4,4-trifluoro-2-phenyl-1-[6-[(3R)-piperidin-3-yl]oxy-3-pyridinyl]but-1-enyl]benzenecarboximidoyl fluoride

C32H34F4N4O2 — CID 155430567

About 2-(oxan-2-ylamino)-5-[(Z)-4,4,4-trifluoro-2-phenyl-1-[6-[(3R)-piperidin-3-yl]oxy-3-pyridinyl]but-1-enyl]benzenecarboximidoyl fluoride

2-(oxan-2-ylamino)-5-[(Z)-4,4,4-trifluoro-2-phenyl-1-[6-[(3R)-piperidin-3-yl]oxy-3-pyridinyl]but-1-enyl]benzenecarboximidoyl fluoride (PubChem CID 155430567) has the molecular formula C32H34F4N4O2 and a molecular weight of 582.64 g/mol. Its IUPAC name is 2-(oxan-2-ylamino)-5-[(Z)-4,4,4-trifluoro-2-phenyl-1-[6-[(3R)-piperidin-3-yl]oxy-3-pyridinyl]but-1-enyl]benzenecarboximidoyl fluoride.

Molecular Properties

• Compound Name: 2-(oxan-2-ylamino)-5-[(Z)-4,4,4-trifluoro-2-phenyl-1-[6-[(3R)-piperidin-3-yl]oxy-3-pyridinyl]but-1-enyl]benzenecarboximidoyl fluoride
• PubChem CID: 155430567
• Molecular Formula: C32H34F4N4O2
• Molecular Weight: 582.64 g/mol
• Exact Mass: 582.26
• IUPAC Name: 2-(oxan-2-ylamino)-5-[(Z)-4,4,4-trifluoro-2-phenyl-1-[6-[(3R)-piperidin-3-yl]oxy-3-pyridinyl]but-1-enyl]benzenecarboximidoyl fluoride
• SMILES: [H]/N=C(\F)c1cc(/C(=C(\CC(F)(F)F)c2ccccc2)c2ccc(O[C@@H]3CCCNC3)nc2)ccc1NC1CCCCO1
• InChI: InChI=1S/C32H34F4N4O2/c33-31(37)25-17-22(11-13-27(25)40-29-10-4-5-16-41-29)30(26(18-32(34,35)36)21-7-2-1-3-8-21)23-12-14-28(39-19-23)42-24-9-6-15-38-20-24/h1-3,7-8,11-14,17,19,24,29,37-38,40H,4-6,9-10,15-16,18,20H2/b30-26-,37-31-/t24-,29?/m1/s1
• InChIKey: NBKKAHQPOHSRLG-HUJILGKPSA-N
• XLogP: 7.36
• TPSA: 79.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.64
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(oxan-2-ylamino)-5-[(Z)-4,4,4-trifluoro-2-phenyl-1-[6-[(3R)-piperidin-3-yl]oxy-3-pyridinyl]but-1-enyl]benzenecarboximidoyl fluoride?

The IUPAC name of 2-(oxan-2-ylamino)-5-[(Z)-4,4,4-trifluoro-2-phenyl-1-[6-[(3R)-piperidin-3-yl]oxy-3-pyridinyl]but-1-enyl]benzenecarboximidoyl fluoride (CID 155430567) is 2-(oxan-2-ylamino)-5-[(Z)-4,4,4-trifluoro-2-phenyl-1-[6-[(3R)-piperidin-3-yl]oxy-3-pyridinyl]but-1-enyl]benzenecarboximidoyl fluoride.

What is the SMILES notation for 2-(oxan-2-ylamino)-5-[(Z)-4,4,4-trifluoro-2-phenyl-1-[6-[(3R)-piperidin-3-yl]oxy-3-pyridinyl]but-1-enyl]benzenecarboximidoyl fluoride?

The canonical SMILES for 2-(oxan-2-ylamino)-5-[(Z)-4,4,4-trifluoro-2-phenyl-1-[6-[(3R)-piperidin-3-yl]oxy-3-pyridinyl]but-1-enyl]benzenecarboximidoyl fluoride is [H]/N=C(\F)c1cc(/C(=C(\CC(F)(F)F)c2ccccc2)c2ccc(O[C@@H]3CCCNC3)nc2)ccc1NC1CCCCO1.

What is the InChIKey of 2-(oxan-2-ylamino)-5-[(Z)-4,4,4-trifluoro-2-phenyl-1-[6-[(3R)-piperidin-3-yl]oxy-3-pyridinyl]but-1-enyl]benzenecarboximidoyl fluoride?

The InChIKey is NBKKAHQPOHSRLG-HUJILGKPSA-N. The full InChI is InChI=1S/C32H34F4N4O2/c33-31(37)25-17-22(11-13-27(25)40-29-10-4-5-16-41-29)30(26(18-32(34,35)36)21-7-2-1-3-8-21)23-12-14-28(39-19-23)42-24-9-6-15-38-20-24/h1-3,7-8,11-14,17,19,24,29,37-38,40H,4-6,9-10,15-16,18,20H2/b30-26-,37-31-/t24-,29?/m1/s1.

What are the key properties of 2-(oxan-2-ylamino)-5-[(Z)-4,4,4-trifluoro-2-phenyl-1-[6-[(3R)-piperidin-3-yl]oxy-3-pyridinyl]but-1-enyl]benzenecarboximidoyl fluoride?

2-(oxan-2-ylamino)-5-[(Z)-4,4,4-trifluoro-2-phenyl-1-[6-[(3R)-piperidin-3-yl]oxy-3-pyridinyl]but-1-enyl]benzenecarboximidoyl fluoride has a molecular weight of 582.64 g/mol, XLogP of 7.36, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(oxan-2-ylamino)-5-[(Z)-4,4,4-trifluoro-2-phenyl-1-[6-[(3R)-piperidin-3-yl]oxy-3-pyridinyl]but-1-enyl]benzenecarboximidoyl fluoride is sourced from PubChem (CID 155430567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).