N-[(1R)-2-[[(2S)-butan-2-yl]amino]-1-[1-(2-methylpropanoyl)piperidin-4-yl]-2-oxoethyl]-2-fluorobenzamide

C22H32FN3O3 — CID 93196404

About N-[(1R)-2-[[(2S)-butan-2-yl]amino]-1-[1-(2-methylpropanoyl)piperidin-4-yl]-2-oxoethyl]-2-fluorobenzamide

N-[(1R)-2-[[(2S)-butan-2-yl]amino]-1-[1-(2-methylpropanoyl)piperidin-4-yl]-2-oxoethyl]-2-fluorobenzamide (PubChem CID 93196404) has the molecular formula C22H32FN3O3 and a molecular weight of 405.51 g/mol. Its IUPAC name is N-[(1R)-2-[[(2S)-butan-2-yl]amino]-1-[1-(2-methylpropanoyl)piperidin-4-yl]-2-oxoethyl]-2-fluorobenzamide.

Molecular Properties

• Compound Name: N-[(1R)-2-[[(2S)-butan-2-yl]amino]-1-[1-(2-methylpropanoyl)piperidin-4-yl]-2-oxoethyl]-2-fluorobenzamide
• PubChem CID: 93196404
• Molecular Formula: C22H32FN3O3
• Molecular Weight: 405.51 g/mol
• Exact Mass: 405.24
• IUPAC Name: N-[(1R)-2-[[(2S)-butan-2-yl]amino]-1-[1-(2-methylpropanoyl)piperidin-4-yl]-2-oxoethyl]-2-fluorobenzamide
• SMILES: CC[C@H](C)NC(=O)[C@H](NC(=O)c1ccccc1F)C1CCN(C(=O)C(C)C)CC1
• InChI: InChI=1S/C22H32FN3O3/c1-5-15(4)24-21(28)19(25-20(27)17-8-6-7-9-18(17)23)16-10-12-26(13-11-16)22(29)14(2)3/h6-9,14-16,19H,5,10-13H2,1-4H3,(H,24,28)(H,25,27)/t15-,19+/m0/s1
• InChIKey: SJPHIFPWVMOSMY-HNAYVOBHSA-N
• XLogP: 2.73
• TPSA: 78.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.51
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-2-[[(2S)-butan-2-yl]amino]-1-[1-(2-methylpropanoyl)piperidin-4-yl]-2-oxoethyl]-2-fluorobenzamide?

The IUPAC name of N-[(1R)-2-[[(2S)-butan-2-yl]amino]-1-[1-(2-methylpropanoyl)piperidin-4-yl]-2-oxoethyl]-2-fluorobenzamide (CID 93196404) is N-[(1R)-2-[[(2S)-butan-2-yl]amino]-1-[1-(2-methylpropanoyl)piperidin-4-yl]-2-oxoethyl]-2-fluorobenzamide.

What is the SMILES notation for N-[(1R)-2-[[(2S)-butan-2-yl]amino]-1-[1-(2-methylpropanoyl)piperidin-4-yl]-2-oxoethyl]-2-fluorobenzamide?

The canonical SMILES for N-[(1R)-2-[[(2S)-butan-2-yl]amino]-1-[1-(2-methylpropanoyl)piperidin-4-yl]-2-oxoethyl]-2-fluorobenzamide is CC[C@H](C)NC(=O)[C@H](NC(=O)c1ccccc1F)C1CCN(C(=O)C(C)C)CC1.

What is the InChIKey of N-[(1R)-2-[[(2S)-butan-2-yl]amino]-1-[1-(2-methylpropanoyl)piperidin-4-yl]-2-oxoethyl]-2-fluorobenzamide?

The InChIKey is SJPHIFPWVMOSMY-HNAYVOBHSA-N. The full InChI is InChI=1S/C22H32FN3O3/c1-5-15(4)24-21(28)19(25-20(27)17-8-6-7-9-18(17)23)16-10-12-26(13-11-16)22(29)14(2)3/h6-9,14-16,19H,5,10-13H2,1-4H3,(H,24,28)(H,25,27)/t15-,19+/m0/s1.

What are the key properties of N-[(1R)-2-[[(2S)-butan-2-yl]amino]-1-[1-(2-methylpropanoyl)piperidin-4-yl]-2-oxoethyl]-2-fluorobenzamide?

N-[(1R)-2-[[(2S)-butan-2-yl]amino]-1-[1-(2-methylpropanoyl)piperidin-4-yl]-2-oxoethyl]-2-fluorobenzamide has a molecular weight of 405.51 g/mol, XLogP of 2.73, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-2-[[(2S)-butan-2-yl]amino]-1-[1-(2-methylpropanoyl)piperidin-4-yl]-2-oxoethyl]-2-fluorobenzamide is sourced from PubChem (CID 93196404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).