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

C30H30FN3O3 — CID 93136470

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

2-fluoro-N-[[1-methyl-5-(3-methylphenoxy)-3-phenylpyrazol-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide (PubChem CID 93136470) has the molecular formula C30H30FN3O3 and a molecular weight of 499.59 g/mol. Its IUPAC name is 2-fluoro-N-[[1-methyl-5-(3-methylphenoxy)-3-phenylpyrazol-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide.

Molecular Properties

• Compound Name: 2-fluoro-N-[[1-methyl-5-(3-methylphenoxy)-3-phenylpyrazol-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
• PubChem CID: 93136470
• Molecular Formula: C30H30FN3O3
• Molecular Weight: 499.59 g/mol
• Exact Mass: 499.23
• IUPAC Name: 2-fluoro-N-[[1-methyl-5-(3-methylphenoxy)-3-phenylpyrazol-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
• SMILES: Cc1cccc(Oc2c(CN(C[C@H]3CCCO3)C(=O)c3ccccc3F)c(-c3ccccc3)nn2C)c1
• InChI: InChI=1S/C30H30FN3O3/c1-21-10-8-13-23(18-21)37-30-26(28(32-33(30)2)22-11-4-3-5-12-22)20-34(19-24-14-9-17-36-24)29(35)25-15-6-7-16-27(25)31/h3-8,10-13,15-16,18,24H,9,14,17,19-20H2,1-2H3/t24-/m1/s1
• InChIKey: GNCYHOHKSHMJBY-XMMPIXPASA-N
• XLogP: 6.15
• TPSA: 56.59 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.59
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-fluoro-N-[[1-methyl-5-(3-methylphenoxy)-3-phenylpyrazol-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide (CID 93136470) is 2-fluoro-N-[[1-methyl-5-(3-methylphenoxy)-3-phenylpyrazol-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide.

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

The canonical SMILES for 2-fluoro-N-[[1-methyl-5-(3-methylphenoxy)-3-phenylpyrazol-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide is Cc1cccc(Oc2c(CN(C[C@H]3CCCO3)C(=O)c3ccccc3F)c(-c3ccccc3)nn2C)c1.

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

The InChIKey is GNCYHOHKSHMJBY-XMMPIXPASA-N. The full InChI is InChI=1S/C30H30FN3O3/c1-21-10-8-13-23(18-21)37-30-26(28(32-33(30)2)22-11-4-3-5-12-22)20-34(19-24-14-9-17-36-24)29(35)25-15-6-7-16-27(25)31/h3-8,10-13,15-16,18,24H,9,14,17,19-20H2,1-2H3/t24-/m1/s1.

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

2-fluoro-N-[[1-methyl-5-(3-methylphenoxy)-3-phenylpyrazol-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide has a molecular weight of 499.59 g/mol, XLogP of 6.15, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-N-[[1-methyl-5-(3-methylphenoxy)-3-phenylpyrazol-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide is sourced from PubChem (CID 93136470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).