1-(3-acetylphenyl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]-2,5-dioxopiperazin-1-yl]methyl]cyclohexyl]urea

C27H31FN4O4 — CID 10217711

About 1-(3-acetylphenyl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]-2,5-dioxopiperazin-1-yl]methyl]cyclohexyl]urea

1-(3-acetylphenyl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]-2,5-dioxopiperazin-1-yl]methyl]cyclohexyl]urea (PubChem CID 10217711) has the molecular formula C27H31FN4O4 and a molecular weight of 494.57 g/mol. Its IUPAC name is 1-(3-acetylphenyl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]-2,5-dioxopiperazin-1-yl]methyl]cyclohexyl]urea.

Molecular Properties

• Compound Name: 1-(3-acetylphenyl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]-2,5-dioxopiperazin-1-yl]methyl]cyclohexyl]urea
• PubChem CID: 10217711
• Molecular Formula: C27H31FN4O4
• Molecular Weight: 494.57 g/mol
• Exact Mass: 494.23
• IUPAC Name: 1-(3-acetylphenyl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]-2,5-dioxopiperazin-1-yl]methyl]cyclohexyl]urea
• SMILES: CC(=O)c1cccc(NC(=O)N[C@@H]2CCCC[C@H]2CN2CC(=O)N[C@@H](Cc3ccc(F)cc3)C2=O)c1
• InChI: InChI=1S/C27H31FN4O4/c1-17(33)19-6-4-7-22(14-19)29-27(36)31-23-8-3-2-5-20(23)15-32-16-25(34)30-24(26(32)35)13-18-9-11-21(28)12-10-18/h4,6-7,9-12,14,20,23-24H,2-3,5,8,13,15-16H2,1H3,(H,30,34)(H2,29,31,36)/t20-,23+,24-/m0/s1
• InChIKey: OFILUSMNCOGRTL-ZTCOLXNVSA-N
• XLogP: 3.28
• TPSA: 107.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.57
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-(3-acetylphenyl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]-2,5-dioxopiperazin-1-yl]methyl]cyclohexyl]urea?

The IUPAC name of 1-(3-acetylphenyl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]-2,5-dioxopiperazin-1-yl]methyl]cyclohexyl]urea (CID 10217711) is 1-(3-acetylphenyl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]-2,5-dioxopiperazin-1-yl]methyl]cyclohexyl]urea.

What is the SMILES notation for 1-(3-acetylphenyl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]-2,5-dioxopiperazin-1-yl]methyl]cyclohexyl]urea?

The canonical SMILES for 1-(3-acetylphenyl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]-2,5-dioxopiperazin-1-yl]methyl]cyclohexyl]urea is CC(=O)c1cccc(NC(=O)N[C@@H]2CCCC[C@H]2CN2CC(=O)N[C@@H](Cc3ccc(F)cc3)C2=O)c1.

What is the InChIKey of 1-(3-acetylphenyl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]-2,5-dioxopiperazin-1-yl]methyl]cyclohexyl]urea?

The InChIKey is OFILUSMNCOGRTL-ZTCOLXNVSA-N. The full InChI is InChI=1S/C27H31FN4O4/c1-17(33)19-6-4-7-22(14-19)29-27(36)31-23-8-3-2-5-20(23)15-32-16-25(34)30-24(26(32)35)13-18-9-11-21(28)12-10-18/h4,6-7,9-12,14,20,23-24H,2-3,5,8,13,15-16H2,1H3,(H,30,34)(H2,29,31,36)/t20-,23+,24-/m0/s1.

What are the key properties of 1-(3-acetylphenyl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]-2,5-dioxopiperazin-1-yl]methyl]cyclohexyl]urea?

1-(3-acetylphenyl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]-2,5-dioxopiperazin-1-yl]methyl]cyclohexyl]urea has a molecular weight of 494.57 g/mol, XLogP of 3.28, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-acetylphenyl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]-2,5-dioxopiperazin-1-yl]methyl]cyclohexyl]urea is sourced from PubChem (CID 10217711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).