N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(2,2,2-trifluoroethylamino)ethoxy]pyridine-4-carboxamide

C22H27F3N4O3 — CID 139296989

About N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(2,2,2-trifluoroethylamino)ethoxy]pyridine-4-carboxamide

N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(2,2,2-trifluoroethylamino)ethoxy]pyridine-4-carboxamide (PubChem CID 139296989) has the molecular formula C22H27F3N4O3 and a molecular weight of 452.48 g/mol. Its IUPAC name is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(2,2,2-trifluoroethylamino)ethoxy]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(2,2,2-trifluoroethylamino)ethoxy]pyridine-4-carboxamide
• PubChem CID: 139296989
• Molecular Formula: C22H27F3N4O3
• Molecular Weight: 452.48 g/mol
• Exact Mass: 452.20
• IUPAC Name: N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(2,2,2-trifluoroethylamino)ethoxy]pyridine-4-carboxamide
• SMILES: O=C(NCC(O)CN1CCc2ccccc2C1)c1ccnc(OCCNCC(F)(F)F)c1
• InChI: InChI=1S/C22H27F3N4O3/c23-22(24,25)15-26-8-10-32-20-11-17(5-7-27-20)21(31)28-12-19(30)14-29-9-6-16-3-1-2-4-18(16)13-29/h1-5,7,11,19,26,30H,6,8-10,12-15H2,(H,28,31)
• InChIKey: SSYVFMHUKNSEFG-UHFFFAOYSA-N
• XLogP: 1.76
• TPSA: 86.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.48
LogP ≤ 5	1.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(2,2,2-trifluoroethylamino)ethoxy]pyridine-4-carboxamide?

The IUPAC name of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(2,2,2-trifluoroethylamino)ethoxy]pyridine-4-carboxamide (CID 139296989) is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(2,2,2-trifluoroethylamino)ethoxy]pyridine-4-carboxamide.

What is the SMILES notation for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(2,2,2-trifluoroethylamino)ethoxy]pyridine-4-carboxamide?

The canonical SMILES for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(2,2,2-trifluoroethylamino)ethoxy]pyridine-4-carboxamide is O=C(NCC(O)CN1CCc2ccccc2C1)c1ccnc(OCCNCC(F)(F)F)c1.

What is the InChIKey of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(2,2,2-trifluoroethylamino)ethoxy]pyridine-4-carboxamide?

The InChIKey is SSYVFMHUKNSEFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3N4O3/c23-22(24,25)15-26-8-10-32-20-11-17(5-7-27-20)21(31)28-12-19(30)14-29-9-6-16-3-1-2-4-18(16)13-29/h1-5,7,11,19,26,30H,6,8-10,12-15H2,(H,28,31).

What are the key properties of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(2,2,2-trifluoroethylamino)ethoxy]pyridine-4-carboxamide?

N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(2,2,2-trifluoroethylamino)ethoxy]pyridine-4-carboxamide has a molecular weight of 452.48 g/mol, XLogP of 1.76, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(2,2,2-trifluoroethylamino)ethoxy]pyridine-4-carboxamide is sourced from PubChem (CID 139296989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).