1-(3-acetylphenyl)-3-[2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]phenyl]urea

C28H30FN3O2 — CID 11037869

IUPAC1-(3-acetylphenyl)-3-[2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]phenyl]urea
SMILESCC(=O)c1cccc(NC(=O)Nc2ccccc2CN2CCC(Cc3ccc(F)cc3)CC2)c1
InChIInChI=1S/C28H30FN3O2/c1-20(33)23-6-4-7-26(18-23)30-28(34)31-27-8-3-2-5-24(27)19-32-15-13-22(14-16-32)17-21-9-11-25(29)12-10-21/h2-12,18,22H,13-17,19H2,1H3,(H2,30,31,34)
InChIKeyGFGVSPYXQBYZOT-UHFFFAOYSA-N
MW459.57 g/mol
LogP6.13
Rot. Bonds7

About 1-(3-acetylphenyl)-3-[2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]phenyl]urea

1-(3-acetylphenyl)-3-[2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]phenyl]urea (PubChem CID 11037869) has the molecular formula C28H30FN3O2 and a molecular weight of 459.57 g/mol. Its IUPAC name is 1-(3-acetylphenyl)-3-[2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]phenyl]urea.

Molecular Properties

Compound Name1-(3-acetylphenyl)-3-[2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]phenyl]urea
PubChem CID11037869
Molecular FormulaC28H30FN3O2
Molecular Weight459.57 g/mol
Exact Mass459.23
IUPAC Name1-(3-acetylphenyl)-3-[2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]phenyl]urea
SMILESCC(=O)c1cccc(NC(=O)Nc2ccccc2CN2CCC(Cc3ccc(F)cc3)CC2)c1
InChIInChI=1S/C28H30FN3O2/c1-20(33)23-6-4-7-26(18-23)30-28(34)31-27-8-3-2-5-24(27)19-32-15-13-22(14-16-32)17-21-9-11-25(29)12-10-21/h2-12,18,22H,13-17,19H2,1H3,(H2,30,31,34)
InChIKeyGFGVSPYXQBYZOT-UHFFFAOYSA-N
XLogP6.13
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.57
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-acetylphenyl)-3-[2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]phenyl]urea?
The IUPAC name of 1-(3-acetylphenyl)-3-[2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]phenyl]urea (CID 11037869) is 1-(3-acetylphenyl)-3-[2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]phenyl]urea.
What is the SMILES notation for 1-(3-acetylphenyl)-3-[2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]phenyl]urea?
The canonical SMILES for 1-(3-acetylphenyl)-3-[2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]phenyl]urea is CC(=O)c1cccc(NC(=O)Nc2ccccc2CN2CCC(Cc3ccc(F)cc3)CC2)c1.
What is the InChIKey of 1-(3-acetylphenyl)-3-[2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]phenyl]urea?
The InChIKey is GFGVSPYXQBYZOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN3O2/c1-20(33)23-6-4-7-26(18-23)30-28(34)31-27-8-3-2-5-24(27)19-32-15-13-22(14-16-32)17-21-9-11-25(29)12-10-21/h2-12,18,22H,13-17,19H2,1H3,(H2,30,31,34).
What are the key properties of 1-(3-acetylphenyl)-3-[2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]phenyl]urea?
1-(3-acetylphenyl)-3-[2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]phenyl]urea has a molecular weight of 459.57 g/mol, XLogP of 6.13, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-acetylphenyl)-3-[2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]phenyl]urea is sourced from PubChem (CID 11037869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).