1-(2-fluoro-4-pyridinyl)-3-hydroxy-N-[4-(trifluoromethyl)-2-pyridinyl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide

About 1-(2-fluoro-4-pyridinyl)-3-hydroxy-N-[4-(trifluoromethyl)-2-pyridinyl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide

1-(2-fluoro-4-pyridinyl)-3-hydroxy-N-[4-(trifluoromethyl)-2-pyridinyl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide (PubChem CID 156771641) has the molecular formula C19H15F4N3O3 and a molecular weight of 409.34 g/mol. Its IUPAC name is 1-(2-fluoro-4-pyridinyl)-3-hydroxy-N-[4-(trifluoromethyl)-2-pyridinyl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide.

Molecular Properties

Compound Name	1-(2-fluoro-4-pyridinyl)-3-hydroxy-N-[4-(trifluoromethyl)-2-pyridinyl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide
PubChem CID	156771641
Molecular Formula	C19H15F4N3O3
Molecular Weight	409.34 g/mol
Exact Mass	409.10
IUPAC Name	1-(2-fluoro-4-pyridinyl)-3-hydroxy-N-[4-(trifluoromethyl)-2-pyridinyl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide
SMILES	O=C(Nc1cc(C(F)(F)F)ccn1)C12C(O)C1C1CCC2(c2ccnc(F)c2)O1
InChI	InChI=1S/C19H15F4N3O3/c20-12-7-9(2-5-24-12)17-4-1-11(29-17)14-15(27)18(14,17)16(28)26-13-8-10(3-6-25-13)19(21,22)23/h2-3,5-8,11,14-15,27H,1,4H2,(H,25,26,28)
InChIKey	HOZUMLRMUFLRBJ-UHFFFAOYSA-N
XLogP	2.64
TPSA	84.34 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	3
Heavy Atoms	29
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	409.34
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoro-4-pyridinyl)-3-hydroxy-N-[4-(trifluoromethyl)-2-pyridinyl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide?

The IUPAC name of 1-(2-fluoro-4-pyridinyl)-3-hydroxy-N-[4-(trifluoromethyl)-2-pyridinyl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide (CID 156771641) is 1-(2-fluoro-4-pyridinyl)-3-hydroxy-N-[4-(trifluoromethyl)-2-pyridinyl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide.

What is the SMILES notation for 1-(2-fluoro-4-pyridinyl)-3-hydroxy-N-[4-(trifluoromethyl)-2-pyridinyl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide?

The canonical SMILES for 1-(2-fluoro-4-pyridinyl)-3-hydroxy-N-[4-(trifluoromethyl)-2-pyridinyl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide is O=C(Nc1cc(C(F)(F)F)ccn1)C12C(O)C1C1CCC2(c2ccnc(F)c2)O1.

What is the InChIKey of 1-(2-fluoro-4-pyridinyl)-3-hydroxy-N-[4-(trifluoromethyl)-2-pyridinyl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide?

The InChIKey is HOZUMLRMUFLRBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F4N3O3/c20-12-7-9(2-5-24-12)17-4-1-11(29-17)14-15(27)18(14,17)16(28)26-13-8-10(3-6-25-13)19(21,22)23/h2-3,5-8,11,14-15,27H,1,4H2,(H,25,26,28).

What are the key properties of 1-(2-fluoro-4-pyridinyl)-3-hydroxy-N-[4-(trifluoromethyl)-2-pyridinyl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide?

1-(2-fluoro-4-pyridinyl)-3-hydroxy-N-[4-(trifluoromethyl)-2-pyridinyl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide has a molecular weight of 409.34 g/mol, XLogP of 2.64, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-fluoro-4-pyridinyl)-3-hydroxy-N-[4-(trifluoromethyl)-2-pyridinyl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide is sourced from PubChem (CID 156771641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).