1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-[benzyl-[6-(1-pyridin-2-ylethoxy)hexyl]amino]ethanol

C29H35ClF3N3O2 — CID 22164916

About 1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-[benzyl-[6-(1-pyridin-2-ylethoxy)hexyl]amino]ethanol

1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-[benzyl-[6-(1-pyridin-2-ylethoxy)hexyl]amino]ethanol (PubChem CID 22164916) has the molecular formula C29H35ClF3N3O2 and a molecular weight of 550.07 g/mol. Its IUPAC name is 1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-[benzyl-[6-(1-pyridin-2-ylethoxy)hexyl]amino]ethanol.

Molecular Properties

• Compound Name: 1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-[benzyl-[6-(1-pyridin-2-ylethoxy)hexyl]amino]ethanol
• PubChem CID: 22164916
• Molecular Formula: C29H35ClF3N3O2
• Molecular Weight: 550.07 g/mol
• Exact Mass: 549.24
• IUPAC Name: 1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-[benzyl-[6-(1-pyridin-2-ylethoxy)hexyl]amino]ethanol
• SMILES: CC(OCCCCCCN(Cc1ccccc1)CC(O)c1cc(Cl)c(N)c(C(F)(F)F)c1)c1ccccn1
• InChI: InChI=1S/C29H35ClF3N3O2/c1-21(26-13-7-8-14-35-26)38-16-10-3-2-9-15-36(19-22-11-5-4-6-12-22)20-27(37)23-17-24(29(31,32)33)28(34)25(30)18-23/h4-8,11-14,17-18,21,27,37H,2-3,9-10,15-16,19-20,34H2,1H3
• InChIKey: JQLPAOHBRAIFNZ-UHFFFAOYSA-N
• XLogP: 7.21
• TPSA: 71.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.07
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-[benzyl-[6-(1-pyridin-2-ylethoxy)hexyl]amino]ethanol?

The IUPAC name of 1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-[benzyl-[6-(1-pyridin-2-ylethoxy)hexyl]amino]ethanol (CID 22164916) is 1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-[benzyl-[6-(1-pyridin-2-ylethoxy)hexyl]amino]ethanol.

What is the SMILES notation for 1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-[benzyl-[6-(1-pyridin-2-ylethoxy)hexyl]amino]ethanol?

The canonical SMILES for 1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-[benzyl-[6-(1-pyridin-2-ylethoxy)hexyl]amino]ethanol is CC(OCCCCCCN(Cc1ccccc1)CC(O)c1cc(Cl)c(N)c(C(F)(F)F)c1)c1ccccn1.

What is the InChIKey of 1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-[benzyl-[6-(1-pyridin-2-ylethoxy)hexyl]amino]ethanol?

The InChIKey is JQLPAOHBRAIFNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35ClF3N3O2/c1-21(26-13-7-8-14-35-26)38-16-10-3-2-9-15-36(19-22-11-5-4-6-12-22)20-27(37)23-17-24(29(31,32)33)28(34)25(30)18-23/h4-8,11-14,17-18,21,27,37H,2-3,9-10,15-16,19-20,34H2,1H3.

What are the key properties of 1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-[benzyl-[6-(1-pyridin-2-ylethoxy)hexyl]amino]ethanol?

1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-[benzyl-[6-(1-pyridin-2-ylethoxy)hexyl]amino]ethanol has a molecular weight of 550.07 g/mol, XLogP of 7.21, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-[benzyl-[6-(1-pyridin-2-ylethoxy)hexyl]amino]ethanol is sourced from PubChem (CID 22164916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).