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

C20H17ClF3N3O4 — CID 162711395

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

N-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-6-hydroxy-4-(2-methoxy-4-pyridinyl)-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide (PubChem CID 162711395) has the molecular formula C20H17ClF3N3O4 and a molecular weight of 455.82 g/mol. Its IUPAC name is N-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-6-hydroxy-4-(2-methoxy-4-pyridinyl)-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide.

Molecular Properties

• Compound Name: N-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-6-hydroxy-4-(2-methoxy-4-pyridinyl)-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide
• PubChem CID: 162711395
• Molecular Formula: C20H17ClF3N3O4
• Molecular Weight: 455.82 g/mol
• Exact Mass: 455.09
• IUPAC Name: N-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-6-hydroxy-4-(2-methoxy-4-pyridinyl)-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide
• SMILES: COc1cc(C23CC2(C(=O)Nc2cc(C(F)(F)F)cc(Cl)n2)C2CC(O)C3O2)ccn1
• InChI: InChI=1S/C20H17ClF3N3O4/c1-30-15-6-9(2-3-25-15)18-8-19(18,12-7-11(28)16(18)31-12)17(29)27-14-5-10(20(22,23)24)4-13(21)26-14/h2-6,11-12,16,28H,7-8H2,1H3,(H,26,27,29)
• InChIKey: IATUKRNBFNLWTI-UHFFFAOYSA-N
• XLogP: 2.96
• TPSA: 93.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.82
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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]-6-hydroxy-4-(2-methoxy-4-pyridinyl)-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide?

The IUPAC name of N-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-6-hydroxy-4-(2-methoxy-4-pyridinyl)-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide (CID 162711395) is N-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-6-hydroxy-4-(2-methoxy-4-pyridinyl)-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide.

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

The canonical SMILES for N-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-6-hydroxy-4-(2-methoxy-4-pyridinyl)-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide is COc1cc(C23CC2(C(=O)Nc2cc(C(F)(F)F)cc(Cl)n2)C2CC(O)C3O2)ccn1.

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

The InChIKey is IATUKRNBFNLWTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF3N3O4/c1-30-15-6-9(2-3-25-15)18-8-19(18,12-7-11(28)16(18)31-12)17(29)27-14-5-10(20(22,23)24)4-13(21)26-14/h2-6,11-12,16,28H,7-8H2,1H3,(H,26,27,29).

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

N-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-6-hydroxy-4-(2-methoxy-4-pyridinyl)-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide has a molecular weight of 455.82 g/mol, XLogP of 2.96, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-6-hydroxy-4-(2-methoxy-4-pyridinyl)-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide is sourced from PubChem (CID 162711395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).