N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[(4-propan-2-ylphenoxy)methyl]benzamide

C29H30FN3O2 — CID 19404180

About N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[(4-propan-2-ylphenoxy)methyl]benzamide

N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[(4-propan-2-ylphenoxy)methyl]benzamide (PubChem CID 19404180) has the molecular formula C29H30FN3O2 and a molecular weight of 471.58 g/mol. Its IUPAC name is N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[(4-propan-2-ylphenoxy)methyl]benzamide.

Molecular Properties

• Compound Name: N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[(4-propan-2-ylphenoxy)methyl]benzamide
• PubChem CID: 19404180
• Molecular Formula: C29H30FN3O2
• Molecular Weight: 471.58 g/mol
• Exact Mass: 471.23
• IUPAC Name: N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[(4-propan-2-ylphenoxy)methyl]benzamide
• SMILES: Cc1nn(Cc2cccc(F)c2)c(C)c1NC(=O)c1cccc(COc2ccc(C(C)C)cc2)c1
• InChI: InChI=1S/C29H30FN3O2/c1-19(2)24-11-13-27(14-12-24)35-18-23-8-5-9-25(15-23)29(34)31-28-20(3)32-33(21(28)4)17-22-7-6-10-26(30)16-22/h5-16,19H,17-18H2,1-4H3,(H,31,34)
• InChIKey: PSTCQNLRVONQPO-UHFFFAOYSA-N
• XLogP: 6.64
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.58
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[(4-propan-2-ylphenoxy)methyl]benzamide?

The IUPAC name of N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[(4-propan-2-ylphenoxy)methyl]benzamide (CID 19404180) is N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[(4-propan-2-ylphenoxy)methyl]benzamide.

What is the SMILES notation for N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[(4-propan-2-ylphenoxy)methyl]benzamide?

The canonical SMILES for N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[(4-propan-2-ylphenoxy)methyl]benzamide is Cc1nn(Cc2cccc(F)c2)c(C)c1NC(=O)c1cccc(COc2ccc(C(C)C)cc2)c1.

What is the InChIKey of N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[(4-propan-2-ylphenoxy)methyl]benzamide?

The InChIKey is PSTCQNLRVONQPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FN3O2/c1-19(2)24-11-13-27(14-12-24)35-18-23-8-5-9-25(15-23)29(34)31-28-20(3)32-33(21(28)4)17-22-7-6-10-26(30)16-22/h5-16,19H,17-18H2,1-4H3,(H,31,34).

What are the key properties of N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[(4-propan-2-ylphenoxy)methyl]benzamide?

N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[(4-propan-2-ylphenoxy)methyl]benzamide has a molecular weight of 471.58 g/mol, XLogP of 6.64, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[(4-propan-2-ylphenoxy)methyl]benzamide is sourced from PubChem (CID 19404180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).