2-acetamido-N-[1-[5-(iodomethyl)-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]pyridine-4-carboxamide

C18H18F3IN4O3 — CID 69087823

About 2-acetamido-N-[1-[5-(iodomethyl)-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]pyridine-4-carboxamide

2-acetamido-N-[1-[5-(iodomethyl)-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]pyridine-4-carboxamide (PubChem CID 69087823) has the molecular formula C18H18F3IN4O3 and a molecular weight of 522.27 g/mol. Its IUPAC name is 2-acetamido-N-[1-[5-(iodomethyl)-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: 2-acetamido-N-[1-[5-(iodomethyl)-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]pyridine-4-carboxamide
• PubChem CID: 69087823
• Molecular Formula: C18H18F3IN4O3
• Molecular Weight: 522.27 g/mol
• Exact Mass: 522.04
• IUPAC Name: 2-acetamido-N-[1-[5-(iodomethyl)-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]pyridine-4-carboxamide
• SMILES: CC(=O)Nc1cc(C(=O)NC(C)c2cnc(OCC(F)(F)F)c(CI)c2)ccn1
• InChI: InChI=1S/C18H18F3IN4O3/c1-10(25-16(28)12-3-4-23-15(6-12)26-11(2)27)14-5-13(7-22)17(24-8-14)29-9-18(19,20)21/h3-6,8,10H,7,9H2,1-2H3,(H,25,28)(H,23,26,27)
• InChIKey: YBOHNUOLUIXNTQ-UHFFFAOYSA-N
• XLogP: 3.80
• TPSA: 93.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.27
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-N-[1-[5-(iodomethyl)-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]pyridine-4-carboxamide?

The IUPAC name of 2-acetamido-N-[1-[5-(iodomethyl)-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]pyridine-4-carboxamide (CID 69087823) is 2-acetamido-N-[1-[5-(iodomethyl)-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]pyridine-4-carboxamide.

What is the SMILES notation for 2-acetamido-N-[1-[5-(iodomethyl)-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]pyridine-4-carboxamide?

The canonical SMILES for 2-acetamido-N-[1-[5-(iodomethyl)-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]pyridine-4-carboxamide is CC(=O)Nc1cc(C(=O)NC(C)c2cnc(OCC(F)(F)F)c(CI)c2)ccn1.

What is the InChIKey of 2-acetamido-N-[1-[5-(iodomethyl)-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]pyridine-4-carboxamide?

The InChIKey is YBOHNUOLUIXNTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3IN4O3/c1-10(25-16(28)12-3-4-23-15(6-12)26-11(2)27)14-5-13(7-22)17(24-8-14)29-9-18(19,20)21/h3-6,8,10H,7,9H2,1-2H3,(H,25,28)(H,23,26,27).

What are the key properties of 2-acetamido-N-[1-[5-(iodomethyl)-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]pyridine-4-carboxamide?

2-acetamido-N-[1-[5-(iodomethyl)-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]pyridine-4-carboxamide has a molecular weight of 522.27 g/mol, XLogP of 3.80, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-acetamido-N-[1-[5-(iodomethyl)-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]pyridine-4-carboxamide is sourced from PubChem (CID 69087823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).