1-[1-(4-benzylpiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]-3-(2,4-difluorophenyl)urea

C28H29F2N3O2 — CID 42697177

IUPAC1-[1-(4-benzylpiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]-3-(2,4-difluorophenyl)urea
SMILESO=C(Nc1ccc(F)cc1F)NC(Cc1ccccc1)C(=O)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C28H29F2N3O2/c29-23-11-12-25(24(30)19-23)31-28(35)32-26(18-21-9-5-2-6-10-21)27(34)33-15-13-22(14-16-33)17-20-7-3-1-4-8-20/h1-12,19,22,26H,13-18H2,(H2,31,32,35)
InChIKeyKJKJGWXPOPLNMZ-UHFFFAOYSA-N
MW477.56 g/mol
LogP5.18
Rot. Bonds7

About 1-[1-(4-benzylpiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]-3-(2,4-difluorophenyl)urea

1-[1-(4-benzylpiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]-3-(2,4-difluorophenyl)urea (PubChem CID 42697177) has the molecular formula C28H29F2N3O2 and a molecular weight of 477.56 g/mol. Its IUPAC name is 1-[1-(4-benzylpiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]-3-(2,4-difluorophenyl)urea.

Molecular Properties

Compound Name1-[1-(4-benzylpiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]-3-(2,4-difluorophenyl)urea
PubChem CID42697177
Molecular FormulaC28H29F2N3O2
Molecular Weight477.56 g/mol
Exact Mass477.22
IUPAC Name1-[1-(4-benzylpiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]-3-(2,4-difluorophenyl)urea
SMILESO=C(Nc1ccc(F)cc1F)NC(Cc1ccccc1)C(=O)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C28H29F2N3O2/c29-23-11-12-25(24(30)19-23)31-28(35)32-26(18-21-9-5-2-6-10-21)27(34)33-15-13-22(14-16-33)17-20-7-3-1-4-8-20/h1-12,19,22,26H,13-18H2,(H2,31,32,35)
InChIKeyKJKJGWXPOPLNMZ-UHFFFAOYSA-N
XLogP5.18
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.56
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-benzylpiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]-3-(2,4-difluorophenyl)urea?
The IUPAC name of 1-[1-(4-benzylpiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]-3-(2,4-difluorophenyl)urea (CID 42697177) is 1-[1-(4-benzylpiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]-3-(2,4-difluorophenyl)urea.
What is the SMILES notation for 1-[1-(4-benzylpiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]-3-(2,4-difluorophenyl)urea?
The canonical SMILES for 1-[1-(4-benzylpiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]-3-(2,4-difluorophenyl)urea is O=C(Nc1ccc(F)cc1F)NC(Cc1ccccc1)C(=O)N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of 1-[1-(4-benzylpiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]-3-(2,4-difluorophenyl)urea?
The InChIKey is KJKJGWXPOPLNMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F2N3O2/c29-23-11-12-25(24(30)19-23)31-28(35)32-26(18-21-9-5-2-6-10-21)27(34)33-15-13-22(14-16-33)17-20-7-3-1-4-8-20/h1-12,19,22,26H,13-18H2,(H2,31,32,35).
What are the key properties of 1-[1-(4-benzylpiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]-3-(2,4-difluorophenyl)urea?
1-[1-(4-benzylpiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]-3-(2,4-difluorophenyl)urea has a molecular weight of 477.56 g/mol, XLogP of 5.18, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-benzylpiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]-3-(2,4-difluorophenyl)urea is sourced from PubChem (CID 42697177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).