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

C29H27F2N3O3 — CID 93136074

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

2-fluoro-N-[[5-(4-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide (PubChem CID 93136074) has the molecular formula C29H27F2N3O3 and a molecular weight of 503.55 g/mol. Its IUPAC name is 2-fluoro-N-[[5-(4-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide.

Molecular Properties

• Compound Name: 2-fluoro-N-[[5-(4-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
• PubChem CID: 93136074
• Molecular Formula: C29H27F2N3O3
• Molecular Weight: 503.55 g/mol
• Exact Mass: 503.20
• IUPAC Name: 2-fluoro-N-[[5-(4-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
• SMILES: Cn1nc(-c2ccccc2)c(CN(C[C@H]2CCCO2)C(=O)c2ccccc2F)c1Oc1ccc(F)cc1
• InChI: InChI=1S/C29H27F2N3O3/c1-33-29(37-22-15-13-21(30)14-16-22)25(27(32-33)20-8-3-2-4-9-20)19-34(18-23-10-7-17-36-23)28(35)24-11-5-6-12-26(24)31/h2-6,8-9,11-16,23H,7,10,17-19H2,1H3/t23-/m1/s1
• InChIKey: CXTKHTBQMYDARH-HSZRJFAPSA-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 2-fluoro-N-[[5-(4-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide?

The IUPAC name of 2-fluoro-N-[[5-(4-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide (CID 93136074) is 2-fluoro-N-[[5-(4-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide.

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

The canonical SMILES for 2-fluoro-N-[[5-(4-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide is Cn1nc(-c2ccccc2)c(CN(C[C@H]2CCCO2)C(=O)c2ccccc2F)c1Oc1ccc(F)cc1.

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

The InChIKey is CXTKHTBQMYDARH-HSZRJFAPSA-N. The full InChI is InChI=1S/C29H27F2N3O3/c1-33-29(37-22-15-13-21(30)14-16-22)25(27(32-33)20-8-3-2-4-9-20)19-34(18-23-10-7-17-36-23)28(35)24-11-5-6-12-26(24)31/h2-6,8-9,11-16,23H,7,10,17-19H2,1H3/t23-/m1/s1.

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

2-fluoro-N-[[5-(4-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]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 2-fluoro-N-[[5-(4-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide is sourced from PubChem (CID 93136074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).