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

C28H36FN3O2 — CID 87214971

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

1-(3-acetylphenyl)-1-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea (PubChem CID 87214971) has the molecular formula C28H36FN3O2 and a molecular weight of 465.61 g/mol. Its IUPAC name is 1-(3-acetylphenyl)-1-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea.

Molecular Properties

• Compound Name: 1-(3-acetylphenyl)-1-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea
• PubChem CID: 87214971
• Molecular Formula: C28H36FN3O2
• Molecular Weight: 465.61 g/mol
• Exact Mass: 465.28
• IUPAC Name: 1-(3-acetylphenyl)-1-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea
• SMILES: CC(=O)c1cccc(N(C(N)=O)[C@@H]2CCCC[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)c1
• InChI: InChI=1S/C28H36FN3O2/c1-20(33)23-8-4-9-26(17-23)32(28(30)34)27-10-3-2-7-24(27)19-31-15-5-6-22(18-31)16-21-11-13-25(29)14-12-21/h4,8-9,11-14,17,22,24,27H,2-3,5-7,10,15-16,18-19H2,1H3,(H2,30,34)/t22-,24-,27+/m0/s1
• InChIKey: FYWYMKTYGQOVBE-WFIHMLKPSA-N
• XLogP: 5.43
• TPSA: 66.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.61
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 1-(3-acetylphenyl)-1-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea (CID 87214971) is 1-(3-acetylphenyl)-1-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea.

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

The canonical SMILES for 1-(3-acetylphenyl)-1-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea is CC(=O)c1cccc(N(C(N)=O)[C@@H]2CCCC[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)c1.

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

The InChIKey is FYWYMKTYGQOVBE-WFIHMLKPSA-N. The full InChI is InChI=1S/C28H36FN3O2/c1-20(33)23-8-4-9-26(17-23)32(28(30)34)27-10-3-2-7-24(27)19-31-15-5-6-22(18-31)16-21-11-13-25(29)14-12-21/h4,8-9,11-14,17,22,24,27H,2-3,5-7,10,15-16,18-19H2,1H3,(H2,30,34)/t22-,24-,27+/m0/s1.

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

1-(3-acetylphenyl)-1-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea has a molecular weight of 465.61 g/mol, XLogP of 5.43, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-acetylphenyl)-1-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea is sourced from PubChem (CID 87214971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).