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

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

N-[6-ethoxy-4-(trifluoromethyl)-2-pyridinyl]-4-(2-fluoro-4-pyridinyl)-6-hydroxy-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide (PubChem CID 162711394) has the molecular formula C21H19F4N3O4 and a molecular weight of 453.39 g/mol. Its IUPAC name is N-[6-ethoxy-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-ethoxy-4-(trifluoromethyl)-2-pyridinyl]-4-(2-fluoro-4-pyridinyl)-6-hydroxy-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide
PubChem CID	162711394
Molecular Formula	C21H19F4N3O4
Molecular Weight	453.39 g/mol
Exact Mass	453.13
IUPAC Name	N-[6-ethoxy-4-(trifluoromethyl)-2-pyridinyl]-4-(2-fluoro-4-pyridinyl)-6-hydroxy-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide
SMILES	CCOc1cc(C(F)(F)F)cc(NC(=O)C23CC2(c2ccnc(F)c2)C2OC3CC2O)n1
InChI	InChI=1S/C21H19F4N3O4/c1-2-31-16-7-11(21(23,24)25)6-15(27-16)28-18(30)20-9-19(20,10-3-4-26-14(22)5-10)17-12(29)8-13(20)32-17/h3-7,12-13,17,29H,2,8-9H2,1H3,(H,27,28,30)
InChIKey	YTAWWNBDPJYOAG-UHFFFAOYSA-N
XLogP	2.83
TPSA	93.57 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	5
Heavy Atoms	32
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.39
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[6-ethoxy-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-ethoxy-4-(trifluoromethyl)-2-pyridinyl]-4-(2-fluoro-4-pyridinyl)-6-hydroxy-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide (CID 162711394) is N-[6-ethoxy-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-ethoxy-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-ethoxy-4-(trifluoromethyl)-2-pyridinyl]-4-(2-fluoro-4-pyridinyl)-6-hydroxy-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide is CCOc1cc(C(F)(F)F)cc(NC(=O)C23CC2(c2ccnc(F)c2)C2OC3CC2O)n1.

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

The InChIKey is YTAWWNBDPJYOAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F4N3O4/c1-2-31-16-7-11(21(23,24)25)6-15(27-16)28-18(30)20-9-19(20,10-3-4-26-14(22)5-10)17-12(29)8-13(20)32-17/h3-7,12-13,17,29H,2,8-9H2,1H3,(H,27,28,30).

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

N-[6-ethoxy-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 453.39 g/mol, XLogP of 2.83, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-ethoxy-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 162711394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).