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

C24H18F5N3O2 — CID 118515738

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

N-[3-fluoro-4-(2-fluorophenyl)phenyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide (PubChem CID 118515738) has the molecular formula C24H18F5N3O2 and a molecular weight of 475.42 g/mol. Its IUPAC name is N-[3-fluoro-4-(2-fluorophenyl)phenyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-fluoro-4-(2-fluorophenyl)phenyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide
• PubChem CID: 118515738
• Molecular Formula: C24H18F5N3O2
• Molecular Weight: 475.42 g/mol
• Exact Mass: 475.13
• IUPAC Name: N-[3-fluoro-4-(2-fluorophenyl)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)Nc2ccc(-c3ccccc3F)c(F)c2)C2CCC1O2
• InChI: InChI=1S/C24H18F5N3O2/c1-32-17(11-20(31-32)24(27,28)29)21-18-8-9-19(34-18)22(21)23(33)30-12-6-7-14(16(26)10-12)13-4-2-3-5-15(13)25/h2-7,10-11,18-19H,8-9H2,1H3,(H,30,33)
• InChIKey: CKJKCIHRWGCDIW-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.42
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-[3-fluoro-4-(2-fluorophenyl)phenyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide (CID 118515738) is N-[3-fluoro-4-(2-fluorophenyl)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 N-[3-fluoro-4-(2-fluorophenyl)phenyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide?

The canonical SMILES for N-[3-fluoro-4-(2-fluorophenyl)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)Nc2ccc(-c3ccccc3F)c(F)c2)C2CCC1O2.

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

The InChIKey is CKJKCIHRWGCDIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F5N3O2/c1-32-17(11-20(31-32)24(27,28)29)21-18-8-9-19(34-18)22(21)23(33)30-12-6-7-14(16(26)10-12)13-4-2-3-5-15(13)25/h2-7,10-11,18-19H,8-9H2,1H3,(H,30,33).

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

N-[3-fluoro-4-(2-fluorophenyl)phenyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide has a molecular weight of 475.42 g/mol, XLogP of 5.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-fluoro-4-(2-fluorophenyl)phenyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide is sourced from PubChem (CID 118515738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).