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

C19H14F7N3O2 — CID 129287467

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

(1R,4S)-N-[2-fluoro-3-(trifluoromethyl)phenyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide (PubChem CID 129287467) has the molecular formula C19H14F7N3O2 and a molecular weight of 449.33 g/mol. Its IUPAC name is (1R,4S)-N-[2-fluoro-3-(trifluoromethyl)phenyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide.

Molecular Properties

• Compound Name: (1R,4S)-N-[2-fluoro-3-(trifluoromethyl)phenyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide
• PubChem CID: 129287467
• Molecular Formula: C19H14F7N3O2
• Molecular Weight: 449.33 g/mol
• Exact Mass: 449.10
• IUPAC Name: (1R,4S)-N-[2-fluoro-3-(trifluoromethyl)phenyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide
• SMILES: Cn1nc(C(F)(F)F)cc1C1=C(C(=O)Nc2cccc(C(F)(F)F)c2F)[C@H]2CC[C@@H]1O2
• InChI: InChI=1S/C19H14F7N3O2/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/h2-4,7,11-12H,5-6H2,1H3,(H,27,30)/t11-,12+/m0/s1
• InChIKey: XLDSCEKVJKWFQR-NWDGAFQWSA-N
• XLogP: 4.55
• 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	449.33
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (1R,4S)-N-[2-fluoro-3-(trifluoromethyl)phenyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide (CID 129287467) is (1R,4S)-N-[2-fluoro-3-(trifluoromethyl)phenyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide.

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

The canonical SMILES for (1R,4S)-N-[2-fluoro-3-(trifluoromethyl)phenyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide is Cn1nc(C(F)(F)F)cc1C1=C(C(=O)Nc2cccc(C(F)(F)F)c2F)[C@H]2CC[C@@H]1O2.

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

The InChIKey is XLDSCEKVJKWFQR-NWDGAFQWSA-N. The full InChI is InChI=1S/C19H14F7N3O2/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/h2-4,7,11-12H,5-6H2,1H3,(H,27,30)/t11-,12+/m0/s1.

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

(1R,4S)-N-[2-fluoro-3-(trifluoromethyl)phenyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide has a molecular weight of 449.33 g/mol, XLogP of 4.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,4S)-N-[2-fluoro-3-(trifluoromethyl)phenyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide is sourced from PubChem (CID 129287467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).