1-[(4-fluorophenyl)methyl]-3-[[4-(2-hydroxy-2-methylpropoxy)phenyl]methyl]-1-[(1-methylpiperidin-4-yl)methyl]urea

C26H36FN3O3 — CID 156782442

IUPAC1-[(4-fluorophenyl)methyl]-3-[[4-(2-hydroxy-2-methylpropoxy)phenyl]methyl]-1-[(1-methylpiperidin-4-yl)methyl]urea
SMILESCN1CCC(CN(Cc2ccc(F)cc2)C(=O)NCc2ccc(OCC(C)(C)O)cc2)CC1
InChIInChI=1S/C26H36FN3O3/c1-26(2,32)19-33-24-10-6-20(7-11-24)16-28-25(31)30(17-21-4-8-23(27)9-5-21)18-22-12-14-29(3)15-13-22/h4-11,22,32H,12-19H2,1-3H3,(H,28,31)
InChIKeySXMGLFAFDRXCCS-UHFFFAOYSA-N
MW457.59 g/mol
LogP4.03
Rot. Bonds9

About 1-[(4-fluorophenyl)methyl]-3-[[4-(2-hydroxy-2-methylpropoxy)phenyl]methyl]-1-[(1-methylpiperidin-4-yl)methyl]urea

1-[(4-fluorophenyl)methyl]-3-[[4-(2-hydroxy-2-methylpropoxy)phenyl]methyl]-1-[(1-methylpiperidin-4-yl)methyl]urea (PubChem CID 156782442) has the molecular formula C26H36FN3O3 and a molecular weight of 457.59 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-3-[[4-(2-hydroxy-2-methylpropoxy)phenyl]methyl]-1-[(1-methylpiperidin-4-yl)methyl]urea.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-3-[[4-(2-hydroxy-2-methylpropoxy)phenyl]methyl]-1-[(1-methylpiperidin-4-yl)methyl]urea
PubChem CID156782442
Molecular FormulaC26H36FN3O3
Molecular Weight457.59 g/mol
Exact Mass457.27
IUPAC Name1-[(4-fluorophenyl)methyl]-3-[[4-(2-hydroxy-2-methylpropoxy)phenyl]methyl]-1-[(1-methylpiperidin-4-yl)methyl]urea
SMILESCN1CCC(CN(Cc2ccc(F)cc2)C(=O)NCc2ccc(OCC(C)(C)O)cc2)CC1
InChIInChI=1S/C26H36FN3O3/c1-26(2,32)19-33-24-10-6-20(7-11-24)16-28-25(31)30(17-21-4-8-23(27)9-5-21)18-22-12-14-29(3)15-13-22/h4-11,22,32H,12-19H2,1-3H3,(H,28,31)
InChIKeySXMGLFAFDRXCCS-UHFFFAOYSA-N
XLogP4.03
TPSA65.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.59
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(4-fluorophenyl)methyl]-3-[(4-hydroxyphenyl)methyl]-1-[(1-methylpiperidin-4-yl)methyl]urea
CID 156782429
1-[(4-fluorophenyl)methyl]-1-[(1-methylpiperidin-4-yl)methyl]-3-[[4-(propan-2-yloxymethyl)phenyl]methyl]urea
CID 156782370
1-[(2,4-difluorophenyl)methyl]-1-[(1-methylpiperidin-4-yl)methyl]-3-[[4-(propan-2-yloxymethyl)phenyl]methyl]urea
CID 156782372
methyl 3-[4-[[[(4-fluorophenyl)methyl-(1-methylpiperidin-4-yl)carbamoyl]amino]methyl]phenoxy]-2-methylpropanoate
CID 46909551
1-[(4-fluorophenyl)methyl]-3-[[4-(2-methylbut-3-enoxy)phenyl]methyl]-1-(1-methylpiperidin-4-yl)urea
CID 143567878
3-[(4-fluorophenyl)methyl]-1-[(4-hydroxyphenyl)methyl]-1-(1-methylpiperidin-4-yl)urea
CID 68778887
but-2-enedioic acid;1-[(4-fluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-[[4-(2-methylpropoxy)phenyl]methyl]urea
CID 66861998
(E)-but-2-enedioic acid;1-[(4-fluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-[[4-(2-methylpropoxy)phenyl]methyl]urea
CID 66861997
1-[(4-fluorophenyl)methyl]-1-[(1-methylazetidin-3-yl)methyl]-3-[[4-(3-methylbutanoyl)phenyl]methyl]urea
CID 156782428
1-ethyl-3-[(4-fluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)urea
CID 142021620
3-[(4-cyclobutyloxyphenyl)methyl]-1-[(4-fluorophenyl)methyl]-1-(2-pyrrolidin-1-ylethyl)urea
CID 156782432
N-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]-1-methylpiperidine-3-carboxamide
CID 50874469

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-3-[[4-(2-hydroxy-2-methylpropoxy)phenyl]methyl]-1-[(1-methylpiperidin-4-yl)methyl]urea?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-3-[[4-(2-hydroxy-2-methylpropoxy)phenyl]methyl]-1-[(1-methylpiperidin-4-yl)methyl]urea (CID 156782442) is 1-[(4-fluorophenyl)methyl]-3-[[4-(2-hydroxy-2-methylpropoxy)phenyl]methyl]-1-[(1-methylpiperidin-4-yl)methyl]urea.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-3-[[4-(2-hydroxy-2-methylpropoxy)phenyl]methyl]-1-[(1-methylpiperidin-4-yl)methyl]urea?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-3-[[4-(2-hydroxy-2-methylpropoxy)phenyl]methyl]-1-[(1-methylpiperidin-4-yl)methyl]urea is CN1CCC(CN(Cc2ccc(F)cc2)C(=O)NCc2ccc(OCC(C)(C)O)cc2)CC1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-3-[[4-(2-hydroxy-2-methylpropoxy)phenyl]methyl]-1-[(1-methylpiperidin-4-yl)methyl]urea?
The InChIKey is SXMGLFAFDRXCCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36FN3O3/c1-26(2,32)19-33-24-10-6-20(7-11-24)16-28-25(31)30(17-21-4-8-23(27)9-5-21)18-22-12-14-29(3)15-13-22/h4-11,22,32H,12-19H2,1-3H3,(H,28,31).
What are the key properties of 1-[(4-fluorophenyl)methyl]-3-[[4-(2-hydroxy-2-methylpropoxy)phenyl]methyl]-1-[(1-methylpiperidin-4-yl)methyl]urea?
1-[(4-fluorophenyl)methyl]-3-[[4-(2-hydroxy-2-methylpropoxy)phenyl]methyl]-1-[(1-methylpiperidin-4-yl)methyl]urea has a molecular weight of 457.59 g/mol, XLogP of 4.03, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-3-[[4-(2-hydroxy-2-methylpropoxy)phenyl]methyl]-1-[(1-methylpiperidin-4-yl)methyl]urea is sourced from PubChem (CID 156782442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).