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

C29H35FN4O4 — CID 10174712

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

1-(3,5-diacetylphenyl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]-5-oxopiperazin-1-yl]methyl]cyclohexyl]urea (PubChem CID 10174712) has the molecular formula C29H35FN4O4 and a molecular weight of 522.62 g/mol. Its IUPAC name is 1-(3,5-diacetylphenyl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]-5-oxopiperazin-1-yl]methyl]cyclohexyl]urea.

Molecular Properties

• Compound Name: 1-(3,5-diacetylphenyl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]-5-oxopiperazin-1-yl]methyl]cyclohexyl]urea
• PubChem CID: 10174712
• Molecular Formula: C29H35FN4O4
• Molecular Weight: 522.62 g/mol
• Exact Mass: 522.26
• IUPAC Name: 1-(3,5-diacetylphenyl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]-5-oxopiperazin-1-yl]methyl]cyclohexyl]urea
• SMILES: CC(=O)c1cc(NC(=O)N[C@@H]2CCCC[C@H]2CN2CC(=O)N[C@@H](Cc3ccc(F)cc3)C2)cc(C(C)=O)c1
• InChI: InChI=1S/C29H35FN4O4/c1-18(35)22-12-23(19(2)36)14-25(13-22)32-29(38)33-27-6-4-3-5-21(27)15-34-16-26(31-28(37)17-34)11-20-7-9-24(30)10-8-20/h7-10,12-14,21,26-27H,3-6,11,15-17H2,1-2H3,(H,31,37)(H2,32,33,38)/t21-,26-,27+/m0/s1
• InChIKey: FDRMNDXLYPEHLN-NJTBCWBZSA-N
• XLogP: 3.95
• TPSA: 107.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.62
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-(3,5-diacetylphenyl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]-5-oxopiperazin-1-yl]methyl]cyclohexyl]urea (CID 10174712) is 1-(3,5-diacetylphenyl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]-5-oxopiperazin-1-yl]methyl]cyclohexyl]urea.

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

The canonical SMILES for 1-(3,5-diacetylphenyl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]-5-oxopiperazin-1-yl]methyl]cyclohexyl]urea is CC(=O)c1cc(NC(=O)N[C@@H]2CCCC[C@H]2CN2CC(=O)N[C@@H](Cc3ccc(F)cc3)C2)cc(C(C)=O)c1.

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

The InChIKey is FDRMNDXLYPEHLN-NJTBCWBZSA-N. The full InChI is InChI=1S/C29H35FN4O4/c1-18(35)22-12-23(19(2)36)14-25(13-22)32-29(38)33-27-6-4-3-5-21(27)15-34-16-26(31-28(37)17-34)11-20-7-9-24(30)10-8-20/h7-10,12-14,21,26-27H,3-6,11,15-17H2,1-2H3,(H,31,37)(H2,32,33,38)/t21-,26-,27+/m0/s1.

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

1-(3,5-diacetylphenyl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]-5-oxopiperazin-1-yl]methyl]cyclohexyl]urea has a molecular weight of 522.62 g/mol, XLogP of 3.95, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,5-diacetylphenyl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]-5-oxopiperazin-1-yl]methyl]cyclohexyl]urea is sourced from PubChem (CID 10174712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).