1-[2-[(4-benzylpiperidin-1-yl)methyl]phenyl]-3-(2,5-difluorophenyl)urea

C26H27F2N3O — CID 10928228

IUPAC1-[2-[(4-benzylpiperidin-1-yl)methyl]phenyl]-3-(2,5-difluorophenyl)urea
SMILESO=C(Nc1cc(F)ccc1F)Nc1ccccc1CN1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C26H27F2N3O/c27-22-10-11-23(28)25(17-22)30-26(32)29-24-9-5-4-8-21(24)18-31-14-12-20(13-15-31)16-19-6-2-1-3-7-19/h1-11,17,20H,12-16,18H2,(H2,29,30,32)
InChIKeyBGGVTZNDSREPFI-UHFFFAOYSA-N
MW435.52 g/mol
LogP6.06
Rot. Bonds6

About 1-[2-[(4-benzylpiperidin-1-yl)methyl]phenyl]-3-(2,5-difluorophenyl)urea

1-[2-[(4-benzylpiperidin-1-yl)methyl]phenyl]-3-(2,5-difluorophenyl)urea (PubChem CID 10928228) has the molecular formula C26H27F2N3O and a molecular weight of 435.52 g/mol. Its IUPAC name is 1-[2-[(4-benzylpiperidin-1-yl)methyl]phenyl]-3-(2,5-difluorophenyl)urea.

Molecular Properties

Compound Name1-[2-[(4-benzylpiperidin-1-yl)methyl]phenyl]-3-(2,5-difluorophenyl)urea
PubChem CID10928228
Molecular FormulaC26H27F2N3O
Molecular Weight435.52 g/mol
Exact Mass435.21
IUPAC Name1-[2-[(4-benzylpiperidin-1-yl)methyl]phenyl]-3-(2,5-difluorophenyl)urea
SMILESO=C(Nc1cc(F)ccc1F)Nc1ccccc1CN1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C26H27F2N3O/c27-22-10-11-23(28)25(17-22)30-26(32)29-24-9-5-4-8-21(24)18-31-14-12-20(13-15-31)16-19-6-2-1-3-7-19/h1-11,17,20H,12-16,18H2,(H2,29,30,32)
InChIKeyBGGVTZNDSREPFI-UHFFFAOYSA-N
XLogP6.06
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.52
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-benzylpiperidin-1-yl)methyl]phenyl]-3-(2,5-difluorophenyl)urea?
The IUPAC name of 1-[2-[(4-benzylpiperidin-1-yl)methyl]phenyl]-3-(2,5-difluorophenyl)urea (CID 10928228) is 1-[2-[(4-benzylpiperidin-1-yl)methyl]phenyl]-3-(2,5-difluorophenyl)urea.
What is the SMILES notation for 1-[2-[(4-benzylpiperidin-1-yl)methyl]phenyl]-3-(2,5-difluorophenyl)urea?
The canonical SMILES for 1-[2-[(4-benzylpiperidin-1-yl)methyl]phenyl]-3-(2,5-difluorophenyl)urea is O=C(Nc1cc(F)ccc1F)Nc1ccccc1CN1CCC(Cc2ccccc2)CC1.
What is the InChIKey of 1-[2-[(4-benzylpiperidin-1-yl)methyl]phenyl]-3-(2,5-difluorophenyl)urea?
The InChIKey is BGGVTZNDSREPFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F2N3O/c27-22-10-11-23(28)25(17-22)30-26(32)29-24-9-5-4-8-21(24)18-31-14-12-20(13-15-31)16-19-6-2-1-3-7-19/h1-11,17,20H,12-16,18H2,(H2,29,30,32).
What are the key properties of 1-[2-[(4-benzylpiperidin-1-yl)methyl]phenyl]-3-(2,5-difluorophenyl)urea?
1-[2-[(4-benzylpiperidin-1-yl)methyl]phenyl]-3-(2,5-difluorophenyl)urea has a molecular weight of 435.52 g/mol, XLogP of 6.06, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4-benzylpiperidin-1-yl)methyl]phenyl]-3-(2,5-difluorophenyl)urea is sourced from PubChem (CID 10928228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).