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

C19H16F7N3O2 — CID 118518828

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

(2R,3R)-N-[2-fluoro-3-(trifluoromethyl)phenyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 118518828) has the molecular formula C19H16F7N3O2 and a molecular weight of 451.34 g/mol. Its IUPAC name is (2R,3R)-N-[2-fluoro-3-(trifluoromethyl)phenyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

• Compound Name: (2R,3R)-N-[2-fluoro-3-(trifluoromethyl)phenyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
• PubChem CID: 118518828
• Molecular Formula: C19H16F7N3O2
• Molecular Weight: 451.34 g/mol
• Exact Mass: 451.11
• IUPAC Name: (2R,3R)-N-[2-fluoro-3-(trifluoromethyl)phenyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
• SMILES: Cn1nc(C(F)(F)F)cc1[C@@H]1C2CCC(O2)[C@@H]1C(=O)Nc1cccc(C(F)(F)F)c1F
• InChI: InChI=1S/C19H16F7N3O2/c1-29-10(7-13(28-29)19(24,25)26)14-11-5-6-12(31-11)15(14)17(30)27-9-4-2-3-8(16(9)20)18(21,22)23/h2-4,7,11-12,14-15H,5-6H2,1H3,(H,27,30)/t11?,12?,14-,15+/m1/s1
• InChIKey: DGEKGDKWPJXAQV-VHMBPLKRSA-N
• XLogP: 4.50
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.34
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (2R,3R)-N-[2-fluoro-3-(trifluoromethyl)phenyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide (CID 118518828) is (2R,3R)-N-[2-fluoro-3-(trifluoromethyl)phenyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide.

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

The canonical SMILES for (2R,3R)-N-[2-fluoro-3-(trifluoromethyl)phenyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide is Cn1nc(C(F)(F)F)cc1[C@@H]1C2CCC(O2)[C@@H]1C(=O)Nc1cccc(C(F)(F)F)c1F.

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

The InChIKey is DGEKGDKWPJXAQV-VHMBPLKRSA-N. The full InChI is InChI=1S/C19H16F7N3O2/c1-29-10(7-13(28-29)19(24,25)26)14-11-5-6-12(31-11)15(14)17(30)27-9-4-2-3-8(16(9)20)18(21,22)23/h2-4,7,11-12,14-15H,5-6H2,1H3,(H,27,30)/t11?,12?,14-,15+/m1/s1.

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

(2R,3R)-N-[2-fluoro-3-(trifluoromethyl)phenyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 451.34 g/mol, XLogP of 4.50, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R)-N-[2-fluoro-3-(trifluoromethyl)phenyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 118518828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).