3-(6-amino-3-pyridinyl)-N-[[5-[4-(4-chloropiperidine-1-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide

C30H26ClF3N4O3 — CID 123622260

About 3-(6-amino-3-pyridinyl)-N-[[5-[4-(4-chloropiperidine-1-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide

3-(6-amino-3-pyridinyl)-N-[[5-[4-(4-chloropiperidine-1-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide (PubChem CID 123622260) has the molecular formula C30H26ClF3N4O3 and a molecular weight of 583.01 g/mol. Its IUPAC name is 3-(6-amino-3-pyridinyl)-N-[[5-[4-(4-chloropiperidine-1-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide.

Molecular Properties

• Compound Name: 3-(6-amino-3-pyridinyl)-N-[[5-[4-(4-chloropiperidine-1-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide
• PubChem CID: 123622260
• Molecular Formula: C30H26ClF3N4O3
• Molecular Weight: 583.01 g/mol
• Exact Mass: 582.16
• IUPAC Name: 3-(6-amino-3-pyridinyl)-N-[[5-[4-(4-chloropiperidine-1-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide
• SMILES: Nc1ccc(C=CC(=O)NCc2cc3cc(-c4ccc(C(=O)N5CCC(Cl)CC5)cc4)cc(C(F)(F)F)c3o2)cn1
• InChI: InChI=1S/C30H26ClF3N4O3/c31-23-9-11-38(12-10-23)29(40)20-5-3-19(4-6-20)21-13-22-14-24(41-28(22)25(15-21)30(32,33)34)17-37-27(39)8-2-18-1-7-26(35)36-16-18/h1-8,13-16,23H,9-12,17H2,(H2,35,36)(H,37,39)
• InChIKey: OHXHLXSNYNXKHX-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 101.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.01
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(6-amino-3-pyridinyl)-N-[[5-[4-(4-chloropiperidine-1-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide?

The IUPAC name of 3-(6-amino-3-pyridinyl)-N-[[5-[4-(4-chloropiperidine-1-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide (CID 123622260) is 3-(6-amino-3-pyridinyl)-N-[[5-[4-(4-chloropiperidine-1-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide.

What is the SMILES notation for 3-(6-amino-3-pyridinyl)-N-[[5-[4-(4-chloropiperidine-1-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide?

The canonical SMILES for 3-(6-amino-3-pyridinyl)-N-[[5-[4-(4-chloropiperidine-1-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide is Nc1ccc(C=CC(=O)NCc2cc3cc(-c4ccc(C(=O)N5CCC(Cl)CC5)cc4)cc(C(F)(F)F)c3o2)cn1.

What is the InChIKey of 3-(6-amino-3-pyridinyl)-N-[[5-[4-(4-chloropiperidine-1-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide?

The InChIKey is OHXHLXSNYNXKHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26ClF3N4O3/c31-23-9-11-38(12-10-23)29(40)20-5-3-19(4-6-20)21-13-22-14-24(41-28(22)25(15-21)30(32,33)34)17-37-27(39)8-2-18-1-7-26(35)36-16-18/h1-8,13-16,23H,9-12,17H2,(H2,35,36)(H,37,39).

What are the key properties of 3-(6-amino-3-pyridinyl)-N-[[5-[4-(4-chloropiperidine-1-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide?

3-(6-amino-3-pyridinyl)-N-[[5-[4-(4-chloropiperidine-1-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide has a molecular weight of 583.01 g/mol, XLogP of 6.27, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(6-amino-3-pyridinyl)-N-[[5-[4-(4-chloropiperidine-1-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide is sourced from PubChem (CID 123622260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).