N-[6-ethoxy-4-(trifluoromethyl)-2-pyridinyl]-6-hydroxy-4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide

C21H20F6N4O4 — CID 162711362

About N-[6-ethoxy-4-(trifluoromethyl)-2-pyridinyl]-6-hydroxy-4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide

N-[6-ethoxy-4-(trifluoromethyl)-2-pyridinyl]-6-hydroxy-4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide (PubChem CID 162711362) has the molecular formula C21H20F6N4O4 and a molecular weight of 506.40 g/mol. Its IUPAC name is N-[6-ethoxy-4-(trifluoromethyl)-2-pyridinyl]-6-hydroxy-4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide.

Molecular Properties

• Compound Name: N-[6-ethoxy-4-(trifluoromethyl)-2-pyridinyl]-6-hydroxy-4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide
• PubChem CID: 162711362
• Molecular Formula: C21H20F6N4O4
• Molecular Weight: 506.40 g/mol
• Exact Mass: 506.14
• IUPAC Name: N-[6-ethoxy-4-(trifluoromethyl)-2-pyridinyl]-6-hydroxy-4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide
• SMILES: CCOc1cc(C(F)(F)F)cc(NC(=O)C23CC2(c2cn(C)nc2C(F)(F)F)C2OC3CC2O)n1
• InChI: InChI=1S/C21H20F6N4O4/c1-3-34-14-5-9(20(22,23)24)4-13(28-14)29-17(33)19-8-18(19,16-11(32)6-12(19)35-16)10-7-31(2)30-15(10)21(25,26)27/h4-5,7,11-12,16,32H,3,6,8H2,1-2H3,(H,28,29,33)
• InChIKey: UNSWMNBXIUFDLG-UHFFFAOYSA-N
• XLogP: 3.05
• TPSA: 98.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.40
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[6-ethoxy-4-(trifluoromethyl)-2-pyridinyl]-6-hydroxy-4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide?

The IUPAC name of N-[6-ethoxy-4-(trifluoromethyl)-2-pyridinyl]-6-hydroxy-4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide (CID 162711362) is N-[6-ethoxy-4-(trifluoromethyl)-2-pyridinyl]-6-hydroxy-4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide.

What is the SMILES notation for N-[6-ethoxy-4-(trifluoromethyl)-2-pyridinyl]-6-hydroxy-4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide?

The canonical SMILES for N-[6-ethoxy-4-(trifluoromethyl)-2-pyridinyl]-6-hydroxy-4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide is CCOc1cc(C(F)(F)F)cc(NC(=O)C23CC2(c2cn(C)nc2C(F)(F)F)C2OC3CC2O)n1.

What is the InChIKey of N-[6-ethoxy-4-(trifluoromethyl)-2-pyridinyl]-6-hydroxy-4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide?

The InChIKey is UNSWMNBXIUFDLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F6N4O4/c1-3-34-14-5-9(20(22,23)24)4-13(28-14)29-17(33)19-8-18(19,16-11(32)6-12(19)35-16)10-7-31(2)30-15(10)21(25,26)27/h4-5,7,11-12,16,32H,3,6,8H2,1-2H3,(H,28,29,33).

What are the key properties of N-[6-ethoxy-4-(trifluoromethyl)-2-pyridinyl]-6-hydroxy-4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide?

N-[6-ethoxy-4-(trifluoromethyl)-2-pyridinyl]-6-hydroxy-4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide has a molecular weight of 506.40 g/mol, XLogP of 3.05, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-ethoxy-4-(trifluoromethyl)-2-pyridinyl]-6-hydroxy-4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide is sourced from PubChem (CID 162711362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).