N,N,3-trimethyl-4-[2-[4-[(E)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]ethylamino]butanamide

C32H34F4N4O2 — CID 163479146

About N,N,3-trimethyl-4-[2-[4-[(E)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]ethylamino]butanamide

N,N,3-trimethyl-4-[2-[4-[(E)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]ethylamino]butanamide (PubChem CID 163479146) has the molecular formula C32H34F4N4O2 and a molecular weight of 582.64 g/mol. Its IUPAC name is N,N,3-trimethyl-4-[2-[4-[(E)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]ethylamino]butanamide.

Molecular Properties

• Compound Name: N,N,3-trimethyl-4-[2-[4-[(E)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]ethylamino]butanamide
• PubChem CID: 163479146
• Molecular Formula: C32H34F4N4O2
• Molecular Weight: 582.64 g/mol
• Exact Mass: 582.26
• IUPAC Name: N,N,3-trimethyl-4-[2-[4-[(E)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]ethylamino]butanamide
• SMILES: CC(CNCCOc1ccc(/C(=C(/CC(F)(F)F)c2ccccc2)c2ccc3n[nH]c(F)c3c2)cc1)CC(=O)N(C)C
• InChI: InChI=1S/C32H34F4N4O2/c1-21(17-29(41)40(2)3)20-37-15-16-42-25-12-9-23(10-13-25)30(24-11-14-28-26(18-24)31(33)39-38-28)27(19-32(34,35)36)22-7-5-4-6-8-22/h4-14,18,21,37H,15-17,19-20H2,1-3H3,(H,38,39)/b30-27+
• InChIKey: CDAISPQZPLIUNC-KDJFERLWSA-N
• XLogP: 6.70
• TPSA: 70.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.64
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N,N,3-trimethyl-4-[2-[4-[(E)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]ethylamino]butanamide?

The IUPAC name of N,N,3-trimethyl-4-[2-[4-[(E)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]ethylamino]butanamide (CID 163479146) is N,N,3-trimethyl-4-[2-[4-[(E)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]ethylamino]butanamide.

What is the SMILES notation for N,N,3-trimethyl-4-[2-[4-[(E)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]ethylamino]butanamide?

The canonical SMILES for N,N,3-trimethyl-4-[2-[4-[(E)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]ethylamino]butanamide is CC(CNCCOc1ccc(/C(=C(/CC(F)(F)F)c2ccccc2)c2ccc3n[nH]c(F)c3c2)cc1)CC(=O)N(C)C.

What is the InChIKey of N,N,3-trimethyl-4-[2-[4-[(E)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]ethylamino]butanamide?

The InChIKey is CDAISPQZPLIUNC-KDJFERLWSA-N. The full InChI is InChI=1S/C32H34F4N4O2/c1-21(17-29(41)40(2)3)20-37-15-16-42-25-12-9-23(10-13-25)30(24-11-14-28-26(18-24)31(33)39-38-28)27(19-32(34,35)36)22-7-5-4-6-8-22/h4-14,18,21,37H,15-17,19-20H2,1-3H3,(H,38,39)/b30-27+.

What are the key properties of N,N,3-trimethyl-4-[2-[4-[(E)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]ethylamino]butanamide?

N,N,3-trimethyl-4-[2-[4-[(E)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]ethylamino]butanamide has a molecular weight of 582.64 g/mol, XLogP of 6.70, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N,N,3-trimethyl-4-[2-[4-[(E)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]ethylamino]butanamide is sourced from PubChem (CID 163479146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).