N-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-4-(2-fluoro-4-pyridinyl)-6-hydroxy-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide

C19H14ClF4N3O3 — CID 162711427

About N-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-4-(2-fluoro-4-pyridinyl)-6-hydroxy-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide

N-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-4-(2-fluoro-4-pyridinyl)-6-hydroxy-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide (PubChem CID 162711427) has the molecular formula C19H14ClF4N3O3 and a molecular weight of 443.78 g/mol. Its IUPAC name is N-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-4-(2-fluoro-4-pyridinyl)-6-hydroxy-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide.

Molecular Properties

• Compound Name: N-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-4-(2-fluoro-4-pyridinyl)-6-hydroxy-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide
• PubChem CID: 162711427
• Molecular Formula: C19H14ClF4N3O3
• Molecular Weight: 443.78 g/mol
• Exact Mass: 443.07
• IUPAC Name: N-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-4-(2-fluoro-4-pyridinyl)-6-hydroxy-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide
• SMILES: O=C(Nc1cc(C(F)(F)F)cc(Cl)n1)C12CC1(c1ccnc(F)c1)C1OC2CC1O
• InChI: InChI=1S/C19H14ClF4N3O3/c20-12-3-9(19(22,23)24)5-14(26-12)27-16(29)18-7-17(18,8-1-2-25-13(21)4-8)15-10(28)6-11(18)30-15/h1-5,10-11,15,28H,6-7H2,(H,26,27,29)
• InChIKey: FKRGVNTUVHRMOE-UHFFFAOYSA-N
• XLogP: 3.09
• TPSA: 84.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.78
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	2
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 N-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-4-(2-fluoro-4-pyridinyl)-6-hydroxy-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide?

The IUPAC name of N-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-4-(2-fluoro-4-pyridinyl)-6-hydroxy-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide (CID 162711427) is N-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-4-(2-fluoro-4-pyridinyl)-6-hydroxy-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide.

What is the SMILES notation for N-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-4-(2-fluoro-4-pyridinyl)-6-hydroxy-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide?

The canonical SMILES for N-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-4-(2-fluoro-4-pyridinyl)-6-hydroxy-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide is O=C(Nc1cc(C(F)(F)F)cc(Cl)n1)C12CC1(c1ccnc(F)c1)C1OC2CC1O.

What is the InChIKey of N-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-4-(2-fluoro-4-pyridinyl)-6-hydroxy-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide?

The InChIKey is FKRGVNTUVHRMOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClF4N3O3/c20-12-3-9(19(22,23)24)5-14(26-12)27-16(29)18-7-17(18,8-1-2-25-13(21)4-8)15-10(28)6-11(18)30-15/h1-5,10-11,15,28H,6-7H2,(H,26,27,29).

What are the key properties of N-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-4-(2-fluoro-4-pyridinyl)-6-hydroxy-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide?

N-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-4-(2-fluoro-4-pyridinyl)-6-hydroxy-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide has a molecular weight of 443.78 g/mol, XLogP of 3.09, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-4-(2-fluoro-4-pyridinyl)-6-hydroxy-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide is sourced from PubChem (CID 162711427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).