1-[2-(1-benzylpiperidin-4-yl)ethyl]-3-[1-(4-fluorophenyl)piperidin-4-yl]urea

C26H35FN4O — CID 129105250

IUPAC1-[2-(1-benzylpiperidin-4-yl)ethyl]-3-[1-(4-fluorophenyl)piperidin-4-yl]urea
SMILESO=C(NCCC1CCN(Cc2ccccc2)CC1)NC1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C26H35FN4O/c27-23-6-8-25(9-7-23)31-18-13-24(14-19-31)29-26(32)28-15-10-21-11-16-30(17-12-21)20-22-4-2-1-3-5-22/h1-9,21,24H,10-20H2,(H2,28,29,32)
InChIKeyWZEFSUMDLBAITH-UHFFFAOYSA-N
MW438.59 g/mol
LogP4.40
Rot. Bonds7

About 1-[2-(1-benzylpiperidin-4-yl)ethyl]-3-[1-(4-fluorophenyl)piperidin-4-yl]urea

1-[2-(1-benzylpiperidin-4-yl)ethyl]-3-[1-(4-fluorophenyl)piperidin-4-yl]urea (PubChem CID 129105250) has the molecular formula C26H35FN4O and a molecular weight of 438.59 g/mol. Its IUPAC name is 1-[2-(1-benzylpiperidin-4-yl)ethyl]-3-[1-(4-fluorophenyl)piperidin-4-yl]urea.

Molecular Properties

Compound Name1-[2-(1-benzylpiperidin-4-yl)ethyl]-3-[1-(4-fluorophenyl)piperidin-4-yl]urea
PubChem CID129105250
Molecular FormulaC26H35FN4O
Molecular Weight438.59 g/mol
Exact Mass438.28
IUPAC Name1-[2-(1-benzylpiperidin-4-yl)ethyl]-3-[1-(4-fluorophenyl)piperidin-4-yl]urea
SMILESO=C(NCCC1CCN(Cc2ccccc2)CC1)NC1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C26H35FN4O/c27-23-6-8-25(9-7-23)31-18-13-24(14-19-31)29-26(32)28-15-10-21-11-16-30(17-12-21)20-22-4-2-1-3-5-22/h1-9,21,24H,10-20H2,(H2,28,29,32)
InChIKeyWZEFSUMDLBAITH-UHFFFAOYSA-N
XLogP4.40
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.59
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-benzylpiperidin-4-yl)ethyl]-3-[1-(4-fluorophenyl)piperidin-4-yl]urea?
The IUPAC name of 1-[2-(1-benzylpiperidin-4-yl)ethyl]-3-[1-(4-fluorophenyl)piperidin-4-yl]urea (CID 129105250) is 1-[2-(1-benzylpiperidin-4-yl)ethyl]-3-[1-(4-fluorophenyl)piperidin-4-yl]urea.
What is the SMILES notation for 1-[2-(1-benzylpiperidin-4-yl)ethyl]-3-[1-(4-fluorophenyl)piperidin-4-yl]urea?
The canonical SMILES for 1-[2-(1-benzylpiperidin-4-yl)ethyl]-3-[1-(4-fluorophenyl)piperidin-4-yl]urea is O=C(NCCC1CCN(Cc2ccccc2)CC1)NC1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of 1-[2-(1-benzylpiperidin-4-yl)ethyl]-3-[1-(4-fluorophenyl)piperidin-4-yl]urea?
The InChIKey is WZEFSUMDLBAITH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35FN4O/c27-23-6-8-25(9-7-23)31-18-13-24(14-19-31)29-26(32)28-15-10-21-11-16-30(17-12-21)20-22-4-2-1-3-5-22/h1-9,21,24H,10-20H2,(H2,28,29,32).
What are the key properties of 1-[2-(1-benzylpiperidin-4-yl)ethyl]-3-[1-(4-fluorophenyl)piperidin-4-yl]urea?
1-[2-(1-benzylpiperidin-4-yl)ethyl]-3-[1-(4-fluorophenyl)piperidin-4-yl]urea has a molecular weight of 438.59 g/mol, XLogP of 4.40, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-benzylpiperidin-4-yl)ethyl]-3-[1-(4-fluorophenyl)piperidin-4-yl]urea is sourced from PubChem (CID 129105250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).