2-fluoro-N-[(2S)-3-methyl-1-[4-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]piperazin-1-yl]-1-oxobutan-2-yl]benzamide

C22H28FN5O4 — CID 55928859

About 2-fluoro-N-[(2S)-3-methyl-1-[4-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]piperazin-1-yl]-1-oxobutan-2-yl]benzamide

2-fluoro-N-[(2S)-3-methyl-1-[4-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]piperazin-1-yl]-1-oxobutan-2-yl]benzamide (PubChem CID 55928859) has the molecular formula C22H28FN5O4 and a molecular weight of 445.50 g/mol. Its IUPAC name is 2-fluoro-N-[(2S)-3-methyl-1-[4-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]piperazin-1-yl]-1-oxobutan-2-yl]benzamide.

Molecular Properties

• Compound Name: 2-fluoro-N-[(2S)-3-methyl-1-[4-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]piperazin-1-yl]-1-oxobutan-2-yl]benzamide
• PubChem CID: 55928859
• Molecular Formula: C22H28FN5O4
• Molecular Weight: 445.50 g/mol
• Exact Mass: 445.21
• IUPAC Name: 2-fluoro-N-[(2S)-3-methyl-1-[4-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]piperazin-1-yl]-1-oxobutan-2-yl]benzamide
• SMILES: Cc1cc(NC(=O)CN2CCN(C(=O)[C@@H](NC(=O)c3ccccc3F)C(C)C)CC2)no1
• InChI: InChI=1S/C22H28FN5O4/c1-14(2)20(25-21(30)16-6-4-5-7-17(16)23)22(31)28-10-8-27(9-11-28)13-19(29)24-18-12-15(3)32-26-18/h4-7,12,14,20H,8-11,13H2,1-3H3,(H,25,30)(H,24,26,29)/t20-/m0/s1
• InChIKey: YWRVIUMDEXSGEF-FQEVSTJZSA-N
• XLogP: 1.66
• TPSA: 107.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.50
LogP ≤ 5	1.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[(2S)-3-methyl-1-[4-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]piperazin-1-yl]-1-oxobutan-2-yl]benzamide?

The IUPAC name of 2-fluoro-N-[(2S)-3-methyl-1-[4-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]piperazin-1-yl]-1-oxobutan-2-yl]benzamide (CID 55928859) is 2-fluoro-N-[(2S)-3-methyl-1-[4-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]piperazin-1-yl]-1-oxobutan-2-yl]benzamide.

What is the SMILES notation for 2-fluoro-N-[(2S)-3-methyl-1-[4-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]piperazin-1-yl]-1-oxobutan-2-yl]benzamide?

The canonical SMILES for 2-fluoro-N-[(2S)-3-methyl-1-[4-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]piperazin-1-yl]-1-oxobutan-2-yl]benzamide is Cc1cc(NC(=O)CN2CCN(C(=O)[C@@H](NC(=O)c3ccccc3F)C(C)C)CC2)no1.

What is the InChIKey of 2-fluoro-N-[(2S)-3-methyl-1-[4-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]piperazin-1-yl]-1-oxobutan-2-yl]benzamide?

The InChIKey is YWRVIUMDEXSGEF-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H28FN5O4/c1-14(2)20(25-21(30)16-6-4-5-7-17(16)23)22(31)28-10-8-27(9-11-28)13-19(29)24-18-12-15(3)32-26-18/h4-7,12,14,20H,8-11,13H2,1-3H3,(H,25,30)(H,24,26,29)/t20-/m0/s1.

What are the key properties of 2-fluoro-N-[(2S)-3-methyl-1-[4-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]piperazin-1-yl]-1-oxobutan-2-yl]benzamide?

2-fluoro-N-[(2S)-3-methyl-1-[4-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]piperazin-1-yl]-1-oxobutan-2-yl]benzamide has a molecular weight of 445.50 g/mol, XLogP of 1.66, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-N-[(2S)-3-methyl-1-[4-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]piperazin-1-yl]-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 55928859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).