1-(3,5-diacetylphenyl)-3-[3-[(2S,4R)-1-ethyl-4-[(4-fluorophenyl)methyl]piperidin-2-yl]propyl]urea

C28H36FN3O3 — CID 153458837

IUPAC1-(3,5-diacetylphenyl)-3-[3-[(2S,4R)-1-ethyl-4-[(4-fluorophenyl)methyl]piperidin-2-yl]propyl]urea
SMILESCCN1CC[C@@H](Cc2ccc(F)cc2)C[C@@H]1CCCNC(=O)Nc1cc(C(C)=O)cc(C(C)=O)c1
InChIInChI=1S/C28H36FN3O3/c1-4-32-13-11-22(14-21-7-9-25(29)10-8-21)15-27(32)6-5-12-30-28(35)31-26-17-23(19(2)33)16-24(18-26)20(3)34/h7-10,16-18,22,27H,4-6,11-15H2,1-3H3,(H2,30,31,35)/t22-,27-/m0/s1
InChIKeyRBUVFMFHJHONPA-CUNXSJBXSA-N
MW481.61 g/mol
LogP5.48
Rot. Bonds10

About 1-(3,5-diacetylphenyl)-3-[3-[(2S,4R)-1-ethyl-4-[(4-fluorophenyl)methyl]piperidin-2-yl]propyl]urea

1-(3,5-diacetylphenyl)-3-[3-[(2S,4R)-1-ethyl-4-[(4-fluorophenyl)methyl]piperidin-2-yl]propyl]urea (PubChem CID 153458837) has the molecular formula C28H36FN3O3 and a molecular weight of 481.61 g/mol. Its IUPAC name is 1-(3,5-diacetylphenyl)-3-[3-[(2S,4R)-1-ethyl-4-[(4-fluorophenyl)methyl]piperidin-2-yl]propyl]urea.

Molecular Properties

Compound Name1-(3,5-diacetylphenyl)-3-[3-[(2S,4R)-1-ethyl-4-[(4-fluorophenyl)methyl]piperidin-2-yl]propyl]urea
PubChem CID153458837
Molecular FormulaC28H36FN3O3
Molecular Weight481.61 g/mol
Exact Mass481.27
IUPAC Name1-(3,5-diacetylphenyl)-3-[3-[(2S,4R)-1-ethyl-4-[(4-fluorophenyl)methyl]piperidin-2-yl]propyl]urea
SMILESCCN1CC[C@@H](Cc2ccc(F)cc2)C[C@@H]1CCCNC(=O)Nc1cc(C(C)=O)cc(C(C)=O)c1
InChIInChI=1S/C28H36FN3O3/c1-4-32-13-11-22(14-21-7-9-25(29)10-8-21)15-27(32)6-5-12-30-28(35)31-26-17-23(19(2)33)16-24(18-26)20(3)34/h7-10,16-18,22,27H,4-6,11-15H2,1-3H3,(H2,30,31,35)/t22-,27-/m0/s1
InChIKeyRBUVFMFHJHONPA-CUNXSJBXSA-N
XLogP5.48
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.61
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(3-acetylphenyl)-3-[3-[(2R,4S)-4-benzyl-1-ethylpiperidin-2-yl]propyl]urea
CID 22966073
1-(3-acetylphenyl)-3-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]urea
CID 22393282
1-(3,5-diacetylphenyl)-3-[3-[4-[(4-fluorophenyl)methyl]-1-(2-oxopropyl)piperidin-1-ium-1-yl]propyl]urea
CID 18433311
1-cyano-2-(3,5-diacetylphenyl)-1-[3-[(2S,4R)-1-ethyl-4-[(4-fluorophenyl)methyl]piperidin-2-yl]propyl]guanidine
CID 91284834
1-(3,5-diacetylphenyl)-3-[3-[4-[(4-fluorophenyl)methyl]-1-prop-2-ynylpiperidin-1-ium-1-yl]propyl]urea
CID 18433313
1-(3-acetylphenyl)-3-[3-[3-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]urea
CID 22393401
1-(3-acetylphenyl)-3-[3-[4-benzyl-2-(1-hydroxy-2-methylpropyl)piperidin-1-yl]propyl]urea
CID 18331221
1-(3-acetylphenyl)-3-[3-[1-(cyclopropylmethyl)-4-[(4-fluorophenyl)methyl]piperidin-1-ium-1-yl]propyl]urea
CID 18433235
1-(3-acetylphenyl)-3-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-hydroxypropyl]urea
CID 22504630
1-(4-acetylphenyl)-3-[3-[3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]urea
CID 59323215
1-(3-acetylphenyl)-3-[3-[(4S)-4-benzyl-2-[(1S)-1-methoxypropyl]piperidin-1-yl]propyl]urea;N-(3-acetylphenyl)formamide
CID 142000857
[N-(3,5-diacetylphenyl)-N'-[3-[3-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]carbamimidoyl]urea
CID 70109812

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-diacetylphenyl)-3-[3-[(2S,4R)-1-ethyl-4-[(4-fluorophenyl)methyl]piperidin-2-yl]propyl]urea?
The IUPAC name of 1-(3,5-diacetylphenyl)-3-[3-[(2S,4R)-1-ethyl-4-[(4-fluorophenyl)methyl]piperidin-2-yl]propyl]urea (CID 153458837) is 1-(3,5-diacetylphenyl)-3-[3-[(2S,4R)-1-ethyl-4-[(4-fluorophenyl)methyl]piperidin-2-yl]propyl]urea.
What is the SMILES notation for 1-(3,5-diacetylphenyl)-3-[3-[(2S,4R)-1-ethyl-4-[(4-fluorophenyl)methyl]piperidin-2-yl]propyl]urea?
The canonical SMILES for 1-(3,5-diacetylphenyl)-3-[3-[(2S,4R)-1-ethyl-4-[(4-fluorophenyl)methyl]piperidin-2-yl]propyl]urea is CCN1CC[C@@H](Cc2ccc(F)cc2)C[C@@H]1CCCNC(=O)Nc1cc(C(C)=O)cc(C(C)=O)c1.
What is the InChIKey of 1-(3,5-diacetylphenyl)-3-[3-[(2S,4R)-1-ethyl-4-[(4-fluorophenyl)methyl]piperidin-2-yl]propyl]urea?
The InChIKey is RBUVFMFHJHONPA-CUNXSJBXSA-N. The full InChI is InChI=1S/C28H36FN3O3/c1-4-32-13-11-22(14-21-7-9-25(29)10-8-21)15-27(32)6-5-12-30-28(35)31-26-17-23(19(2)33)16-24(18-26)20(3)34/h7-10,16-18,22,27H,4-6,11-15H2,1-3H3,(H2,30,31,35)/t22-,27-/m0/s1.
What are the key properties of 1-(3,5-diacetylphenyl)-3-[3-[(2S,4R)-1-ethyl-4-[(4-fluorophenyl)methyl]piperidin-2-yl]propyl]urea?
1-(3,5-diacetylphenyl)-3-[3-[(2S,4R)-1-ethyl-4-[(4-fluorophenyl)methyl]piperidin-2-yl]propyl]urea has a molecular weight of 481.61 g/mol, XLogP of 5.48, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-diacetylphenyl)-3-[3-[(2S,4R)-1-ethyl-4-[(4-fluorophenyl)methyl]piperidin-2-yl]propyl]urea is sourced from PubChem (CID 153458837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).