3-fluoro-N-[[5-(4-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-N-(oxolan-2-ylmethyl)benzamide

C29H27F2N3O3 — CID 51069229

About 3-fluoro-N-[[5-(4-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-N-(oxolan-2-ylmethyl)benzamide

3-fluoro-N-[[5-(4-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-N-(oxolan-2-ylmethyl)benzamide (PubChem CID 51069229) has the molecular formula C29H27F2N3O3 and a molecular weight of 503.55 g/mol. Its IUPAC name is 3-fluoro-N-[[5-(4-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-N-(oxolan-2-ylmethyl)benzamide.

Molecular Properties

• Compound Name: 3-fluoro-N-[[5-(4-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-N-(oxolan-2-ylmethyl)benzamide
• PubChem CID: 51069229
• Molecular Formula: C29H27F2N3O3
• Molecular Weight: 503.55 g/mol
• Exact Mass: 503.20
• IUPAC Name: 3-fluoro-N-[[5-(4-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-N-(oxolan-2-ylmethyl)benzamide
• SMILES: Cn1nc(-c2ccccc2)c(CN(CC2CCCO2)C(=O)c2cccc(F)c2)c1Oc1ccc(F)cc1
• InChI: InChI=1S/C29H27F2N3O3/c1-33-29(37-24-14-12-22(30)13-15-24)26(27(32-33)20-7-3-2-4-8-20)19-34(18-25-11-6-16-36-25)28(35)21-9-5-10-23(31)17-21/h2-5,7-10,12-15,17,25H,6,11,16,18-19H2,1H3
• InChIKey: NPOYPXULSSVJQB-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 56.59 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.55
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[[5-(4-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-N-(oxolan-2-ylmethyl)benzamide?

The IUPAC name of 3-fluoro-N-[[5-(4-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-N-(oxolan-2-ylmethyl)benzamide (CID 51069229) is 3-fluoro-N-[[5-(4-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-N-(oxolan-2-ylmethyl)benzamide.

What is the SMILES notation for 3-fluoro-N-[[5-(4-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-N-(oxolan-2-ylmethyl)benzamide?

The canonical SMILES for 3-fluoro-N-[[5-(4-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-N-(oxolan-2-ylmethyl)benzamide is Cn1nc(-c2ccccc2)c(CN(CC2CCCO2)C(=O)c2cccc(F)c2)c1Oc1ccc(F)cc1.

What is the InChIKey of 3-fluoro-N-[[5-(4-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-N-(oxolan-2-ylmethyl)benzamide?

The InChIKey is NPOYPXULSSVJQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F2N3O3/c1-33-29(37-24-14-12-22(30)13-15-24)26(27(32-33)20-7-3-2-4-8-20)19-34(18-25-11-6-16-36-25)28(35)21-9-5-10-23(31)17-21/h2-5,7-10,12-15,17,25H,6,11,16,18-19H2,1H3.

What are the key properties of 3-fluoro-N-[[5-(4-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-N-(oxolan-2-ylmethyl)benzamide?

3-fluoro-N-[[5-(4-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-N-(oxolan-2-ylmethyl)benzamide has a molecular weight of 503.55 g/mol, XLogP of 5.98, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-N-[[5-(4-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-N-(oxolan-2-ylmethyl)benzamide is sourced from PubChem (CID 51069229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).