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

C30H31F3N4O2 — CID 134519217

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

N-methyl-4-[2-[4-[(E)-4,4,4-trifluoro-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]ethylamino]butanamide (PubChem CID 134519217) has the molecular formula C30H31F3N4O2 and a molecular weight of 536.60 g/mol. Its IUPAC name is N-methyl-4-[2-[4-[(E)-4,4,4-trifluoro-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]ethylamino]butanamide.

Molecular Properties

• Compound Name: N-methyl-4-[2-[4-[(E)-4,4,4-trifluoro-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]ethylamino]butanamide
• PubChem CID: 134519217
• Molecular Formula: C30H31F3N4O2
• Molecular Weight: 536.60 g/mol
• Exact Mass: 536.24
• IUPAC Name: N-methyl-4-[2-[4-[(E)-4,4,4-trifluoro-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]ethylamino]butanamide
• SMILES: CNC(=O)CCCNCCOc1ccc(/C(=C(/CC(F)(F)F)c2ccccc2)c2ccc3[nH]ncc3c2)cc1
• InChI: InChI=1S/C30H31F3N4O2/c1-34-28(38)8-5-15-35-16-17-39-25-12-9-22(10-13-25)29(23-11-14-27-24(18-23)20-36-37-27)26(19-30(31,32)33)21-6-3-2-4-7-21/h2-4,6-7,9-14,18,20,35H,5,8,15-17,19H2,1H3,(H,34,38)(H,36,37)/b29-26+
• InChIKey: DOTQSKWRZOQNMQ-PBBVDAKRSA-N
• XLogP: 5.97
• TPSA: 79.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.60
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	3
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-methyl-4-[2-[4-[(E)-4,4,4-trifluoro-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]ethylamino]butanamide?

The IUPAC name of N-methyl-4-[2-[4-[(E)-4,4,4-trifluoro-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]ethylamino]butanamide (CID 134519217) is N-methyl-4-[2-[4-[(E)-4,4,4-trifluoro-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]ethylamino]butanamide.

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

The canonical SMILES for N-methyl-4-[2-[4-[(E)-4,4,4-trifluoro-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]ethylamino]butanamide is CNC(=O)CCCNCCOc1ccc(/C(=C(/CC(F)(F)F)c2ccccc2)c2ccc3[nH]ncc3c2)cc1.

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

The InChIKey is DOTQSKWRZOQNMQ-PBBVDAKRSA-N. The full InChI is InChI=1S/C30H31F3N4O2/c1-34-28(38)8-5-15-35-16-17-39-25-12-9-22(10-13-25)29(23-11-14-27-24(18-23)20-36-37-27)26(19-30(31,32)33)21-6-3-2-4-7-21/h2-4,6-7,9-14,18,20,35H,5,8,15-17,19H2,1H3,(H,34,38)(H,36,37)/b29-26+.

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

N-methyl-4-[2-[4-[(E)-4,4,4-trifluoro-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]ethylamino]butanamide has a molecular weight of 536.60 g/mol, XLogP of 5.97, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-4-[2-[4-[(E)-4,4,4-trifluoro-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]ethylamino]butanamide is sourced from PubChem (CID 134519217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).