(1S,2S,3R,4S,5R)-5-hydroxy-N-[2-methoxy-5-(trifluoromethyl)phenyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide

C20H19F6N3O4 — CID 163666960

About (1S,2S,3R,4S,5R)-5-hydroxy-N-[2-methoxy-5-(trifluoromethyl)phenyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide

(1S,2S,3R,4S,5R)-5-hydroxy-N-[2-methoxy-5-(trifluoromethyl)phenyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 163666960) has the molecular formula C20H19F6N3O4 and a molecular weight of 479.38 g/mol. Its IUPAC name is (1S,2S,3R,4S,5R)-5-hydroxy-N-[2-methoxy-5-(trifluoromethyl)phenyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

• Compound Name: (1S,2S,3R,4S,5R)-5-hydroxy-N-[2-methoxy-5-(trifluoromethyl)phenyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
• PubChem CID: 163666960
• Molecular Formula: C20H19F6N3O4
• Molecular Weight: 479.38 g/mol
• Exact Mass: 479.13
• IUPAC Name: (1S,2S,3R,4S,5R)-5-hydroxy-N-[2-methoxy-5-(trifluoromethyl)phenyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
• SMILES: COc1ccc(C(F)(F)F)cc1NC(=O)[C@H]1[C@H](c2cn(C)nc2C(F)(F)F)[C@@H]2O[C@H]1C[C@H]2O
• InChI: InChI=1S/C20H19F6N3O4/c1-29-7-9(17(28-29)20(24,25)26)14-15(13-6-11(30)16(14)33-13)18(31)27-10-5-8(19(21,22)23)3-4-12(10)32-2/h3-5,7,11,13-16,30H,6H2,1-2H3,(H,27,31)/t11-,13+,14+,15-,16-/m1/s1
• InChIKey: IZHJYTGQSSSRJY-DZQJYWQESA-N
• XLogP: 3.34
• TPSA: 85.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.38
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,4S,5R)-5-hydroxy-N-[2-methoxy-5-(trifluoromethyl)phenyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?

The IUPAC name of (1S,2S,3R,4S,5R)-5-hydroxy-N-[2-methoxy-5-(trifluoromethyl)phenyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide (CID 163666960) is (1S,2S,3R,4S,5R)-5-hydroxy-N-[2-methoxy-5-(trifluoromethyl)phenyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide.

What is the SMILES notation for (1S,2S,3R,4S,5R)-5-hydroxy-N-[2-methoxy-5-(trifluoromethyl)phenyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?

The canonical SMILES for (1S,2S,3R,4S,5R)-5-hydroxy-N-[2-methoxy-5-(trifluoromethyl)phenyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide is COc1ccc(C(F)(F)F)cc1NC(=O)[C@H]1[C@H](c2cn(C)nc2C(F)(F)F)[C@@H]2O[C@H]1C[C@H]2O.

What is the InChIKey of (1S,2S,3R,4S,5R)-5-hydroxy-N-[2-methoxy-5-(trifluoromethyl)phenyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?

The InChIKey is IZHJYTGQSSSRJY-DZQJYWQESA-N. The full InChI is InChI=1S/C20H19F6N3O4/c1-29-7-9(17(28-29)20(24,25)26)14-15(13-6-11(30)16(14)33-13)18(31)27-10-5-8(19(21,22)23)3-4-12(10)32-2/h3-5,7,11,13-16,30H,6H2,1-2H3,(H,27,31)/t11-,13+,14+,15-,16-/m1/s1.

What are the key properties of (1S,2S,3R,4S,5R)-5-hydroxy-N-[2-methoxy-5-(trifluoromethyl)phenyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?

(1S,2S,3R,4S,5R)-5-hydroxy-N-[2-methoxy-5-(trifluoromethyl)phenyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 479.38 g/mol, XLogP of 3.34, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,3R,4S,5R)-5-hydroxy-N-[2-methoxy-5-(trifluoromethyl)phenyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 163666960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).