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

C19H17F6N3O3 — CID 146627471

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

(1R,2R,3S,4R,5S)-5-hydroxy-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[3-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 146627471) has the molecular formula C19H17F6N3O3 and a molecular weight of 449.35 g/mol. Its IUPAC name is (1R,2R,3S,4R,5S)-5-hydroxy-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[3-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

• Compound Name: (1R,2R,3S,4R,5S)-5-hydroxy-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[3-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
• PubChem CID: 146627471
• Molecular Formula: C19H17F6N3O3
• Molecular Weight: 449.35 g/mol
• Exact Mass: 449.12
• IUPAC Name: (1R,2R,3S,4R,5S)-5-hydroxy-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[3-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
• SMILES: Cn1cc([C@H]2[C@H]3O[C@H](C[C@@H]3O)[C@@H]2C(=O)Nc2cccc(C(F)(F)F)c2)c(C(F)(F)F)n1
• InChI: InChI=1S/C19H17F6N3O3/c1-28-7-10(16(27-28)19(23,24)25)13-14(12-6-11(29)15(13)31-12)17(30)26-9-4-2-3-8(5-9)18(20,21)22/h2-5,7,11-15,29H,6H2,1H3,(H,26,30)/t11-,12+,13+,14-,15-/m0/s1
• InChIKey: BYUQXDRAVOSANH-QRTUWBSPSA-N
• XLogP: 3.33
• TPSA: 76.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.35
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (1R,2R,3S,4R,5S)-5-hydroxy-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[3-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide (CID 146627471) is (1R,2R,3S,4R,5S)-5-hydroxy-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[3-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide.

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

The canonical SMILES for (1R,2R,3S,4R,5S)-5-hydroxy-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[3-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide is Cn1cc([C@H]2[C@H]3O[C@H](C[C@@H]3O)[C@@H]2C(=O)Nc2cccc(C(F)(F)F)c2)c(C(F)(F)F)n1.

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

The InChIKey is BYUQXDRAVOSANH-QRTUWBSPSA-N. The full InChI is InChI=1S/C19H17F6N3O3/c1-28-7-10(16(27-28)19(23,24)25)13-14(12-6-11(29)15(13)31-12)17(30)26-9-4-2-3-8(5-9)18(20,21)22/h2-5,7,11-15,29H,6H2,1H3,(H,26,30)/t11-,12+,13+,14-,15-/m0/s1.

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

(1R,2R,3S,4R,5S)-5-hydroxy-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[3-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 449.35 g/mol, XLogP of 3.33, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,3S,4R,5S)-5-hydroxy-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[3-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 146627471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).