1-[2-(6-chloro-2-pyridinyl)-2-oxoethyl]-N-[[4-[4-methoxy-2-(trifluoromethyl)phenoxy]phenyl]methyl]cyclopropane-1-carboxamide

C26H22ClF3N2O4 — CID 58487769

About 1-[2-(6-chloro-2-pyridinyl)-2-oxoethyl]-N-[[4-[4-methoxy-2-(trifluoromethyl)phenoxy]phenyl]methyl]cyclopropane-1-carboxamide

1-[2-(6-chloro-2-pyridinyl)-2-oxoethyl]-N-[[4-[4-methoxy-2-(trifluoromethyl)phenoxy]phenyl]methyl]cyclopropane-1-carboxamide (PubChem CID 58487769) has the molecular formula C26H22ClF3N2O4 and a molecular weight of 518.92 g/mol. Its IUPAC name is 1-[2-(6-chloro-2-pyridinyl)-2-oxoethyl]-N-[[4-[4-methoxy-2-(trifluoromethyl)phenoxy]phenyl]methyl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: 1-[2-(6-chloro-2-pyridinyl)-2-oxoethyl]-N-[[4-[4-methoxy-2-(trifluoromethyl)phenoxy]phenyl]methyl]cyclopropane-1-carboxamide
• PubChem CID: 58487769
• Molecular Formula: C26H22ClF3N2O4
• Molecular Weight: 518.92 g/mol
• Exact Mass: 518.12
• IUPAC Name: 1-[2-(6-chloro-2-pyridinyl)-2-oxoethyl]-N-[[4-[4-methoxy-2-(trifluoromethyl)phenoxy]phenyl]methyl]cyclopropane-1-carboxamide
• SMILES: COc1ccc(Oc2ccc(CNC(=O)C3(CC(=O)c4cccc(Cl)n4)CC3)cc2)c(C(F)(F)F)c1
• InChI: InChI=1S/C26H22ClF3N2O4/c1-35-18-9-10-22(19(13-18)26(28,29)30)36-17-7-5-16(6-8-17)15-31-24(34)25(11-12-25)14-21(33)20-3-2-4-23(27)32-20/h2-10,13H,11-12,14-15H2,1H3,(H,31,34)
• InChIKey: IQSOJUHBOAMTQO-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 77.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.92
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-(6-chloro-2-pyridinyl)-2-oxoethyl]-N-[[4-[4-methoxy-2-(trifluoromethyl)phenoxy]phenyl]methyl]cyclopropane-1-carboxamide?

The IUPAC name of 1-[2-(6-chloro-2-pyridinyl)-2-oxoethyl]-N-[[4-[4-methoxy-2-(trifluoromethyl)phenoxy]phenyl]methyl]cyclopropane-1-carboxamide (CID 58487769) is 1-[2-(6-chloro-2-pyridinyl)-2-oxoethyl]-N-[[4-[4-methoxy-2-(trifluoromethyl)phenoxy]phenyl]methyl]cyclopropane-1-carboxamide.

What is the SMILES notation for 1-[2-(6-chloro-2-pyridinyl)-2-oxoethyl]-N-[[4-[4-methoxy-2-(trifluoromethyl)phenoxy]phenyl]methyl]cyclopropane-1-carboxamide?

The canonical SMILES for 1-[2-(6-chloro-2-pyridinyl)-2-oxoethyl]-N-[[4-[4-methoxy-2-(trifluoromethyl)phenoxy]phenyl]methyl]cyclopropane-1-carboxamide is COc1ccc(Oc2ccc(CNC(=O)C3(CC(=O)c4cccc(Cl)n4)CC3)cc2)c(C(F)(F)F)c1.

What is the InChIKey of 1-[2-(6-chloro-2-pyridinyl)-2-oxoethyl]-N-[[4-[4-methoxy-2-(trifluoromethyl)phenoxy]phenyl]methyl]cyclopropane-1-carboxamide?

The InChIKey is IQSOJUHBOAMTQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClF3N2O4/c1-35-18-9-10-22(19(13-18)26(28,29)30)36-17-7-5-16(6-8-17)15-31-24(34)25(11-12-25)14-21(33)20-3-2-4-23(27)32-20/h2-10,13H,11-12,14-15H2,1H3,(H,31,34).

What are the key properties of 1-[2-(6-chloro-2-pyridinyl)-2-oxoethyl]-N-[[4-[4-methoxy-2-(trifluoromethyl)phenoxy]phenyl]methyl]cyclopropane-1-carboxamide?

1-[2-(6-chloro-2-pyridinyl)-2-oxoethyl]-N-[[4-[4-methoxy-2-(trifluoromethyl)phenoxy]phenyl]methyl]cyclopropane-1-carboxamide has a molecular weight of 518.92 g/mol, XLogP of 6.22, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(6-chloro-2-pyridinyl)-2-oxoethyl]-N-[[4-[4-methoxy-2-(trifluoromethyl)phenoxy]phenyl]methyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 58487769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).