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

C27H36FN3O2 — CID 12000105

IUPAC1-(3-acetylphenyl)-3-[3-[(2S,4R)-4-[(4-fluorophenyl)methyl]-1-propylpiperidin-2-yl]propyl]urea
SMILESCCCN1CC[C@@H](Cc2ccc(F)cc2)C[C@@H]1CCCNC(=O)Nc1cccc(C(C)=O)c1
InChIInChI=1S/C27H36FN3O2/c1-3-15-31-16-13-22(17-21-9-11-24(28)12-10-21)18-26(31)8-5-14-29-27(33)30-25-7-4-6-23(19-25)20(2)32/h4,6-7,9-12,19,22,26H,3,5,8,13-18H2,1-2H3,(H2,29,30,33)/t22-,26-/m0/s1
InChIKeySHAKAEUQTANHLB-NVQXNPDNSA-N
MW453.60 g/mol
LogP5.66
Rot. Bonds10

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

1-(3-acetylphenyl)-3-[3-[(2S,4R)-4-[(4-fluorophenyl)methyl]-1-propylpiperidin-2-yl]propyl]urea (PubChem CID 12000105) has the molecular formula C27H36FN3O2 and a molecular weight of 453.60 g/mol. Its IUPAC name is 1-(3-acetylphenyl)-3-[3-[(2S,4R)-4-[(4-fluorophenyl)methyl]-1-propylpiperidin-2-yl]propyl]urea.

Molecular Properties

Compound Name1-(3-acetylphenyl)-3-[3-[(2S,4R)-4-[(4-fluorophenyl)methyl]-1-propylpiperidin-2-yl]propyl]urea
PubChem CID12000105
Molecular FormulaC27H36FN3O2
Molecular Weight453.60 g/mol
Exact Mass453.28
IUPAC Name1-(3-acetylphenyl)-3-[3-[(2S,4R)-4-[(4-fluorophenyl)methyl]-1-propylpiperidin-2-yl]propyl]urea
SMILESCCCN1CC[C@@H](Cc2ccc(F)cc2)C[C@@H]1CCCNC(=O)Nc1cccc(C(C)=O)c1
InChIInChI=1S/C27H36FN3O2/c1-3-15-31-16-13-22(17-21-9-11-24(28)12-10-21)18-26(31)8-5-14-29-27(33)30-25-7-4-6-23(19-25)20(2)32/h4,6-7,9-12,19,22,26H,3,5,8,13-18H2,1-2H3,(H2,29,30,33)/t22-,26-/m0/s1
InChIKeySHAKAEUQTANHLB-NVQXNPDNSA-N
XLogP5.66
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.60
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-acetylphenyl)-3-[3-[(2S,4R)-4-[(4-fluorophenyl)methyl]-1-propylpiperidin-2-yl]propyl]urea?
The IUPAC name of 1-(3-acetylphenyl)-3-[3-[(2S,4R)-4-[(4-fluorophenyl)methyl]-1-propylpiperidin-2-yl]propyl]urea (CID 12000105) is 1-(3-acetylphenyl)-3-[3-[(2S,4R)-4-[(4-fluorophenyl)methyl]-1-propylpiperidin-2-yl]propyl]urea.
What is the SMILES notation for 1-(3-acetylphenyl)-3-[3-[(2S,4R)-4-[(4-fluorophenyl)methyl]-1-propylpiperidin-2-yl]propyl]urea?
The canonical SMILES for 1-(3-acetylphenyl)-3-[3-[(2S,4R)-4-[(4-fluorophenyl)methyl]-1-propylpiperidin-2-yl]propyl]urea is CCCN1CC[C@@H](Cc2ccc(F)cc2)C[C@@H]1CCCNC(=O)Nc1cccc(C(C)=O)c1.
What is the InChIKey of 1-(3-acetylphenyl)-3-[3-[(2S,4R)-4-[(4-fluorophenyl)methyl]-1-propylpiperidin-2-yl]propyl]urea?
The InChIKey is SHAKAEUQTANHLB-NVQXNPDNSA-N. The full InChI is InChI=1S/C27H36FN3O2/c1-3-15-31-16-13-22(17-21-9-11-24(28)12-10-21)18-26(31)8-5-14-29-27(33)30-25-7-4-6-23(19-25)20(2)32/h4,6-7,9-12,19,22,26H,3,5,8,13-18H2,1-2H3,(H2,29,30,33)/t22-,26-/m0/s1.
What are the key properties of 1-(3-acetylphenyl)-3-[3-[(2S,4R)-4-[(4-fluorophenyl)methyl]-1-propylpiperidin-2-yl]propyl]urea?
1-(3-acetylphenyl)-3-[3-[(2S,4R)-4-[(4-fluorophenyl)methyl]-1-propylpiperidin-2-yl]propyl]urea has a molecular weight of 453.60 g/mol, XLogP of 5.66, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-acetylphenyl)-3-[3-[(2S,4R)-4-[(4-fluorophenyl)methyl]-1-propylpiperidin-2-yl]propyl]urea is sourced from PubChem (CID 12000105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).