3-[[5-[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]-2-pyridinyl]methyl]-1-ethyl-1-[[5-(trifluoromethyl)pyridine-3-carbonyl]amino]urea

C24H20Cl2F5N5O3 — CID 89039167

About 3-[[5-[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]-2-pyridinyl]methyl]-1-ethyl-1-[[5-(trifluoromethyl)pyridine-3-carbonyl]amino]urea

3-[[5-[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]-2-pyridinyl]methyl]-1-ethyl-1-[[5-(trifluoromethyl)pyridine-3-carbonyl]amino]urea (PubChem CID 89039167) has the molecular formula C24H20Cl2F5N5O3 and a molecular weight of 592.35 g/mol. Its IUPAC name is 3-[[5-[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]-2-pyridinyl]methyl]-1-ethyl-1-[[5-(trifluoromethyl)pyridine-3-carbonyl]amino]urea.

Molecular Properties

• Compound Name: 3-[[5-[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]-2-pyridinyl]methyl]-1-ethyl-1-[[5-(trifluoromethyl)pyridine-3-carbonyl]amino]urea
• PubChem CID: 89039167
• Molecular Formula: C24H20Cl2F5N5O3
• Molecular Weight: 592.35 g/mol
• Exact Mass: 591.09
• IUPAC Name: 3-[[5-[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]-2-pyridinyl]methyl]-1-ethyl-1-[[5-(trifluoromethyl)pyridine-3-carbonyl]amino]urea
• SMILES: CCN(NC(=O)c1cncc(C(F)(F)F)c1)C(=O)NCc1ccc(-c2cc(Cl)cc(Cl)c2OCC(F)F)cn1
• InChI: InChI=1S/C24H20Cl2F5N5O3/c1-2-36(35-22(37)14-5-15(10-32-8-14)24(29,30)31)23(38)34-11-17-4-3-13(9-33-17)18-6-16(25)7-19(26)21(18)39-12-20(27)28/h3-10,20H,2,11-12H2,1H3,(H,34,38)(H,35,37)
• InChIKey: LREVCSJXUYSRGN-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 96.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.35
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]-2-pyridinyl]methyl]-1-ethyl-1-[[5-(trifluoromethyl)pyridine-3-carbonyl]amino]urea?

The IUPAC name of 3-[[5-[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]-2-pyridinyl]methyl]-1-ethyl-1-[[5-(trifluoromethyl)pyridine-3-carbonyl]amino]urea (CID 89039167) is 3-[[5-[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]-2-pyridinyl]methyl]-1-ethyl-1-[[5-(trifluoromethyl)pyridine-3-carbonyl]amino]urea.

What is the SMILES notation for 3-[[5-[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]-2-pyridinyl]methyl]-1-ethyl-1-[[5-(trifluoromethyl)pyridine-3-carbonyl]amino]urea?

The canonical SMILES for 3-[[5-[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]-2-pyridinyl]methyl]-1-ethyl-1-[[5-(trifluoromethyl)pyridine-3-carbonyl]amino]urea is CCN(NC(=O)c1cncc(C(F)(F)F)c1)C(=O)NCc1ccc(-c2cc(Cl)cc(Cl)c2OCC(F)F)cn1.

What is the InChIKey of 3-[[5-[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]-2-pyridinyl]methyl]-1-ethyl-1-[[5-(trifluoromethyl)pyridine-3-carbonyl]amino]urea?

The InChIKey is LREVCSJXUYSRGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20Cl2F5N5O3/c1-2-36(35-22(37)14-5-15(10-32-8-14)24(29,30)31)23(38)34-11-17-4-3-13(9-33-17)18-6-16(25)7-19(26)21(18)39-12-20(27)28/h3-10,20H,2,11-12H2,1H3,(H,34,38)(H,35,37).

What are the key properties of 3-[[5-[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]-2-pyridinyl]methyl]-1-ethyl-1-[[5-(trifluoromethyl)pyridine-3-carbonyl]amino]urea?

3-[[5-[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]-2-pyridinyl]methyl]-1-ethyl-1-[[5-(trifluoromethyl)pyridine-3-carbonyl]amino]urea has a molecular weight of 592.35 g/mol, XLogP of 5.99, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]-2-pyridinyl]methyl]-1-ethyl-1-[[5-(trifluoromethyl)pyridine-3-carbonyl]amino]urea is sourced from PubChem (CID 89039167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).