N-[[3-chloro-5-(hydroxymethyl)phenyl]methyl]-N-[4-[2-[(8-cyanobenzo[c][2,6]naphthyridin-5-yl)amino]ethoxy]butyl]-2,2,2-trifluoroacetamide

C29H27ClF3N5O3 — CID 171065936

About N-[[3-chloro-5-(hydroxymethyl)phenyl]methyl]-N-[4-[2-[(8-cyanobenzo[c][2,6]naphthyridin-5-yl)amino]ethoxy]butyl]-2,2,2-trifluoroacetamide

N-[[3-chloro-5-(hydroxymethyl)phenyl]methyl]-N-[4-[2-[(8-cyanobenzo[c][2,6]naphthyridin-5-yl)amino]ethoxy]butyl]-2,2,2-trifluoroacetamide (PubChem CID 171065936) has the molecular formula C29H27ClF3N5O3 and a molecular weight of 586.01 g/mol. Its IUPAC name is N-[[3-chloro-5-(hydroxymethyl)phenyl]methyl]-N-[4-[2-[(8-cyanobenzo[c][2,6]naphthyridin-5-yl)amino]ethoxy]butyl]-2,2,2-trifluoroacetamide.

Molecular Properties

• Compound Name: N-[[3-chloro-5-(hydroxymethyl)phenyl]methyl]-N-[4-[2-[(8-cyanobenzo[c][2,6]naphthyridin-5-yl)amino]ethoxy]butyl]-2,2,2-trifluoroacetamide
• PubChem CID: 171065936
• Molecular Formula: C29H27ClF3N5O3
• Molecular Weight: 586.01 g/mol
• Exact Mass: 585.18
• IUPAC Name: N-[[3-chloro-5-(hydroxymethyl)phenyl]methyl]-N-[4-[2-[(8-cyanobenzo[c][2,6]naphthyridin-5-yl)amino]ethoxy]butyl]-2,2,2-trifluoroacetamide
• SMILES: N#Cc1ccc2c(c1)nc(NCCOCCCCN(Cc1cc(Cl)cc(CO)c1)C(=O)C(F)(F)F)c1ccncc12
• InChI: InChI=1S/C29H27ClF3N5O3/c30-22-12-20(11-21(13-22)18-39)17-38(28(40)29(31,32)33)8-1-2-9-41-10-7-36-27-24-5-6-35-16-25(24)23-4-3-19(15-34)14-26(23)37-27/h3-6,11-14,16,39H,1-2,7-10,17-18H2,(H,36,37)
• InChIKey: BTOPUGXZTCDWHI-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 111.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.01
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[3-chloro-5-(hydroxymethyl)phenyl]methyl]-N-[4-[2-[(8-cyanobenzo[c][2,6]naphthyridin-5-yl)amino]ethoxy]butyl]-2,2,2-trifluoroacetamide?

The IUPAC name of N-[[3-chloro-5-(hydroxymethyl)phenyl]methyl]-N-[4-[2-[(8-cyanobenzo[c][2,6]naphthyridin-5-yl)amino]ethoxy]butyl]-2,2,2-trifluoroacetamide (CID 171065936) is N-[[3-chloro-5-(hydroxymethyl)phenyl]methyl]-N-[4-[2-[(8-cyanobenzo[c][2,6]naphthyridin-5-yl)amino]ethoxy]butyl]-2,2,2-trifluoroacetamide.

What is the SMILES notation for N-[[3-chloro-5-(hydroxymethyl)phenyl]methyl]-N-[4-[2-[(8-cyanobenzo[c][2,6]naphthyridin-5-yl)amino]ethoxy]butyl]-2,2,2-trifluoroacetamide?

The canonical SMILES for N-[[3-chloro-5-(hydroxymethyl)phenyl]methyl]-N-[4-[2-[(8-cyanobenzo[c][2,6]naphthyridin-5-yl)amino]ethoxy]butyl]-2,2,2-trifluoroacetamide is N#Cc1ccc2c(c1)nc(NCCOCCCCN(Cc1cc(Cl)cc(CO)c1)C(=O)C(F)(F)F)c1ccncc12.

What is the InChIKey of N-[[3-chloro-5-(hydroxymethyl)phenyl]methyl]-N-[4-[2-[(8-cyanobenzo[c][2,6]naphthyridin-5-yl)amino]ethoxy]butyl]-2,2,2-trifluoroacetamide?

The InChIKey is BTOPUGXZTCDWHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClF3N5O3/c30-22-12-20(11-21(13-22)18-39)17-38(28(40)29(31,32)33)8-1-2-9-41-10-7-36-27-24-5-6-35-16-25(24)23-4-3-19(15-34)14-26(23)37-27/h3-6,11-14,16,39H,1-2,7-10,17-18H2,(H,36,37).

What are the key properties of N-[[3-chloro-5-(hydroxymethyl)phenyl]methyl]-N-[4-[2-[(8-cyanobenzo[c][2,6]naphthyridin-5-yl)amino]ethoxy]butyl]-2,2,2-trifluoroacetamide?

N-[[3-chloro-5-(hydroxymethyl)phenyl]methyl]-N-[4-[2-[(8-cyanobenzo[c][2,6]naphthyridin-5-yl)amino]ethoxy]butyl]-2,2,2-trifluoroacetamide has a molecular weight of 586.01 g/mol, XLogP of 5.60, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-chloro-5-(hydroxymethyl)phenyl]methyl]-N-[4-[2-[(8-cyanobenzo[c][2,6]naphthyridin-5-yl)amino]ethoxy]butyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 171065936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).