3-fluoro-N-[4-[2-[4-(2-methylpropanoyl)piperazin-1-yl]ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]benzamide

C27H32FN5O3 — CID 66928950

About 3-fluoro-N-[4-[2-[4-(2-methylpropanoyl)piperazin-1-yl]ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]benzamide

3-fluoro-N-[4-[2-[4-(2-methylpropanoyl)piperazin-1-yl]ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]benzamide (PubChem CID 66928950) has the molecular formula C27H32FN5O3 and a molecular weight of 493.58 g/mol. Its IUPAC name is 3-fluoro-N-[4-[2-[4-(2-methylpropanoyl)piperazin-1-yl]ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]benzamide.

Molecular Properties

• Compound Name: 3-fluoro-N-[4-[2-[4-(2-methylpropanoyl)piperazin-1-yl]ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]benzamide
• PubChem CID: 66928950
• Molecular Formula: C27H32FN5O3
• Molecular Weight: 493.58 g/mol
• Exact Mass: 493.25
• IUPAC Name: 3-fluoro-N-[4-[2-[4-(2-methylpropanoyl)piperazin-1-yl]ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]benzamide
• SMILES: CC(C)C(=O)N1CCN(CCOc2ccc(NC(=O)c3cccc(F)c3)cc2-c2ccnn2C)CC1
• InChI: InChI=1S/C27H32FN5O3/c1-19(2)27(35)33-13-11-32(12-14-33)15-16-36-25-8-7-22(18-23(25)24-9-10-29-31(24)3)30-26(34)20-5-4-6-21(28)17-20/h4-10,17-19H,11-16H2,1-3H3,(H,30,34)
• InChIKey: QVXAZRPVJXVAHO-UHFFFAOYSA-N
• XLogP: 3.66
• TPSA: 79.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.58
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[4-[2-[4-(2-methylpropanoyl)piperazin-1-yl]ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]benzamide?

The IUPAC name of 3-fluoro-N-[4-[2-[4-(2-methylpropanoyl)piperazin-1-yl]ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]benzamide (CID 66928950) is 3-fluoro-N-[4-[2-[4-(2-methylpropanoyl)piperazin-1-yl]ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]benzamide.

What is the SMILES notation for 3-fluoro-N-[4-[2-[4-(2-methylpropanoyl)piperazin-1-yl]ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]benzamide?

The canonical SMILES for 3-fluoro-N-[4-[2-[4-(2-methylpropanoyl)piperazin-1-yl]ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]benzamide is CC(C)C(=O)N1CCN(CCOc2ccc(NC(=O)c3cccc(F)c3)cc2-c2ccnn2C)CC1.

What is the InChIKey of 3-fluoro-N-[4-[2-[4-(2-methylpropanoyl)piperazin-1-yl]ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]benzamide?

The InChIKey is QVXAZRPVJXVAHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN5O3/c1-19(2)27(35)33-13-11-32(12-14-33)15-16-36-25-8-7-22(18-23(25)24-9-10-29-31(24)3)30-26(34)20-5-4-6-21(28)17-20/h4-10,17-19H,11-16H2,1-3H3,(H,30,34).

What are the key properties of 3-fluoro-N-[4-[2-[4-(2-methylpropanoyl)piperazin-1-yl]ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]benzamide?

3-fluoro-N-[4-[2-[4-(2-methylpropanoyl)piperazin-1-yl]ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]benzamide has a molecular weight of 493.58 g/mol, XLogP of 3.66, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-N-[4-[2-[4-(2-methylpropanoyl)piperazin-1-yl]ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]benzamide is sourced from PubChem (CID 66928950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).