3-[3-[5-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-fluoro-2-pyridinyl]butyl]-1-ethyl-1-[(2,2,2-trifluoroacetyl)amino]urea

C23H22ClF5N6O3 — CID 87468214

About 3-[3-[5-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-fluoro-2-pyridinyl]butyl]-1-ethyl-1-[(2,2,2-trifluoroacetyl)amino]urea

3-[3-[5-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-fluoro-2-pyridinyl]butyl]-1-ethyl-1-[(2,2,2-trifluoroacetyl)amino]urea (PubChem CID 87468214) has the molecular formula C23H22ClF5N6O3 and a molecular weight of 560.91 g/mol. Its IUPAC name is 3-[3-[5-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-fluoro-2-pyridinyl]butyl]-1-ethyl-1-[(2,2,2-trifluoroacetyl)amino]urea.

Molecular Properties

• Compound Name: 3-[3-[5-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-fluoro-2-pyridinyl]butyl]-1-ethyl-1-[(2,2,2-trifluoroacetyl)amino]urea
• PubChem CID: 87468214
• Molecular Formula: C23H22ClF5N6O3
• Molecular Weight: 560.91 g/mol
• Exact Mass: 560.14
• IUPAC Name: 3-[3-[5-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-fluoro-2-pyridinyl]butyl]-1-ethyl-1-[(2,2,2-trifluoroacetyl)amino]urea
• SMILES: CCN(NC(=O)C(F)(F)F)C(=O)NCCC(C)c1ncc(-c2cc(Cl)cc(F)c2-c2noc(C)n2)cc1F
• InChI: InChI=1S/C23H22ClF5N6O3/c1-4-35(33-21(36)23(27,28)29)22(37)30-6-5-11(2)19-17(26)7-13(10-31-19)15-8-14(24)9-16(25)18(15)20-32-12(3)38-34-20/h7-11H,4-6H2,1-3H3,(H,30,37)(H,33,36)
• InChIKey: SUJHKAQWUVTFDO-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 113.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.91
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[5-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-fluoro-2-pyridinyl]butyl]-1-ethyl-1-[(2,2,2-trifluoroacetyl)amino]urea?

The IUPAC name of 3-[3-[5-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-fluoro-2-pyridinyl]butyl]-1-ethyl-1-[(2,2,2-trifluoroacetyl)amino]urea (CID 87468214) is 3-[3-[5-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-fluoro-2-pyridinyl]butyl]-1-ethyl-1-[(2,2,2-trifluoroacetyl)amino]urea.

What is the SMILES notation for 3-[3-[5-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-fluoro-2-pyridinyl]butyl]-1-ethyl-1-[(2,2,2-trifluoroacetyl)amino]urea?

The canonical SMILES for 3-[3-[5-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-fluoro-2-pyridinyl]butyl]-1-ethyl-1-[(2,2,2-trifluoroacetyl)amino]urea is CCN(NC(=O)C(F)(F)F)C(=O)NCCC(C)c1ncc(-c2cc(Cl)cc(F)c2-c2noc(C)n2)cc1F.

What is the InChIKey of 3-[3-[5-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-fluoro-2-pyridinyl]butyl]-1-ethyl-1-[(2,2,2-trifluoroacetyl)amino]urea?

The InChIKey is SUJHKAQWUVTFDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClF5N6O3/c1-4-35(33-21(36)23(27,28)29)22(37)30-6-5-11(2)19-17(26)7-13(10-31-19)15-8-14(24)9-16(25)18(15)20-32-12(3)38-34-20/h7-11H,4-6H2,1-3H3,(H,30,37)(H,33,36).

What are the key properties of 3-[3-[5-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-fluoro-2-pyridinyl]butyl]-1-ethyl-1-[(2,2,2-trifluoroacetyl)amino]urea?

3-[3-[5-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-fluoro-2-pyridinyl]butyl]-1-ethyl-1-[(2,2,2-trifluoroacetyl)amino]urea has a molecular weight of 560.91 g/mol, XLogP of 5.16, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[5-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-fluoro-2-pyridinyl]butyl]-1-ethyl-1-[(2,2,2-trifluoroacetyl)amino]urea is sourced from PubChem (CID 87468214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).